---
_id: '18558'
abstract:
- lang: eng
text: We present an implementation of the GW approximation for the electronic self-energy
within the full-potential linearized augmented-plane-wave (FLAPW) method. The
algorithm uses an all-electron mixed product basis for the representation of response
matrices and related quantities. This basis is derived from the FLAPW basis and
is exact for wave-function products. The correlation part of the self-energy is
calculated on the imaginary-frequency axis with a subsequent analytic continuation
to the real axis. As an alternative we can perform the frequency convolution of
the Green function G and the dynamically screened Coulomb interaction W explicitly
by a contour integration. The singularity of the bare and screened interaction
potentials gives rise to a numerically important self-energy contribution, which
we treat analytically to achieve good convergence with respect to the k-point
sampling. As numerical realizations of the GW approximation typically suffer from
the high computational expense required for the evaluation of the nonlocal and
frequency-dependent self-energy, we demonstrate how the algorithm can be made
very efficient by exploiting spatial and time-reversal symmetry as well as by
applying an optimization of the mixed product basis that retains only the numerically
important contributions of the electron-electron interaction. This optimization
step reduces the basis size without compromising the accuracy and accelerates
the code considerably. Furthermore, we demonstrate that one can employ an extrapolar
approximation for high-lying states to reduce the number of empty states that
must be taken into account explicitly in the construction of the polarization
function and the self-energy. We show convergence tests, CPU timings, and results
for prototype semiconductors and insulators as well as ferromagnetic nickel.
article_number: '125102'
article_type: original
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Friedrich C, Blügel S, Schindlmayr A. Efficient implementation of the GW approximation
within the all-electron FLAPW method. Physical Review B. 2010;81(12). doi:10.1103/PhysRevB.81.125102
apa: Friedrich, C., Blügel, S., & Schindlmayr, A. (2010). Efficient implementation
of the GW approximation within the all-electron FLAPW method. Physical Review
B, 81(12), Article 125102. https://doi.org/10.1103/PhysRevB.81.125102
bibtex: '@article{Friedrich_Blügel_Schindlmayr_2010, title={Efficient implementation
of the GW approximation within the all-electron FLAPW method}, volume={81}, DOI={10.1103/PhysRevB.81.125102},
number={12125102}, journal={Physical Review B}, publisher={American Physical Society},
author={Friedrich, Christoph and Blügel, Stefan and Schindlmayr, Arno}, year={2010}
}'
chicago: Friedrich, Christoph, Stefan Blügel, and Arno Schindlmayr. “Efficient Implementation
of the GW Approximation within the All-Electron FLAPW Method.” Physical Review
B 81, no. 12 (2010). https://doi.org/10.1103/PhysRevB.81.125102.
ieee: 'C. Friedrich, S. Blügel, and A. Schindlmayr, “Efficient implementation of
the GW approximation within the all-electron FLAPW method,” Physical Review
B, vol. 81, no. 12, Art. no. 125102, 2010, doi: 10.1103/PhysRevB.81.125102.'
mla: Friedrich, Christoph, et al. “Efficient Implementation of the GW Approximation
within the All-Electron FLAPW Method.” Physical Review B, vol. 81, no.
12, 125102, American Physical Society, 2010, doi:10.1103/PhysRevB.81.125102.
short: C. Friedrich, S. Blügel, A. Schindlmayr, Physical Review B 81 (2010).
date_created: 2020-08-28T11:26:20Z
date_updated: 2023-04-20T14:57:10Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
doi: 10.1103/PhysRevB.81.125102
external_id:
arxiv:
- '1003.0316'
isi:
- '000276248900039'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T11:29:11Z
date_updated: 2020-08-30T15:06:54Z
description: © 2010 American Physical Society
file_id: '18559'
file_name: PhysRevB.81.125102.pdf
file_size: 330212
relation: main_file
title: Efficient implementation of the GW approximation within the all-electron
FLAPW method
file_date_updated: 2020-08-30T15:06:54Z
has_accepted_license: '1'
intvolume: ' 81'
isi: '1'
issue: '12'
language:
- iso: eng
oa: '1'
publication: Physical Review B
publication_identifier:
eissn:
- 1550-235X
issn:
- 1098-0121
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
related_material:
record:
- id: '22761'
relation: other
status: public
status: public
title: Efficient implementation of the GW approximation within the all-electron FLAPW
method
type: journal_article
user_id: '16199'
volume: 81
year: '2010'
...
---
_id: '13573'
abstract:
- lang: eng
text: Given the vast range of lithium niobate (LiNbO3) applications, the knowledge
about its electronic and optical properties is surprisingly limited. The direct
band gap of 3.7 eV for the ferroelectric phase – frequently cited in the literature
– is concluded from optical experiments. Recent theoretical investigations show
that the electronic band‐structure and optical properties are very sensitive to
quasiparticle and electron‐hole attraction effects, which were included using
the GW approximation for the electron self‐energy and the Bethe‐Salpeter equation
respectively, both based on a model screening function. The calculated fundamental
gap was found to be at least 1 eV larger than the experimental value. To resolve
this discrepancy we performed first‐principles GW calculations for lithium niobate
using the full‐potential linearized augmented plane‐wave (FLAPW) method. Thereby
we use the parameter‐free random phase approximation for a realistic description
of the nonlocal and energydependent screening. This leads to a band gap of about
4.7 (4.2) eV for ferro(para)‐electric lithium niobate.
article_type: original
author:
- first_name: Christian
full_name: Thierfelder, Christian
last_name: Thierfelder
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Thierfelder C, Sanna S, Schindlmayr A, Schmidt WG. Do we know the band gap
of lithium niobate? Physica Status Solidi C. 2010;7(2):362-365. doi:10.1002/pssc.200982473
apa: Thierfelder, C., Sanna, S., Schindlmayr, A., & Schmidt, W. G. (2010). Do
we know the band gap of lithium niobate? Physica Status Solidi C, 7(2),
362–365. https://doi.org/10.1002/pssc.200982473
bibtex: '@article{Thierfelder_Sanna_Schindlmayr_Schmidt_2010, title={Do we know
the band gap of lithium niobate?}, volume={7}, DOI={10.1002/pssc.200982473},
number={2}, journal={Physica Status Solidi C}, publisher={Wiley-VCH}, author={Thierfelder,
Christian and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2010},
pages={362–365} }'
chicago: 'Thierfelder, Christian, Simone Sanna, Arno Schindlmayr, and Wolf Gero
Schmidt. “Do We Know the Band Gap of Lithium Niobate?” Physica Status Solidi
C 7, no. 2 (2010): 362–65. https://doi.org/10.1002/pssc.200982473.'
ieee: 'C. Thierfelder, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Do we know
the band gap of lithium niobate?,” Physica Status Solidi C, vol. 7, no.
2, pp. 362–365, 2010, doi: 10.1002/pssc.200982473.'
mla: Thierfelder, Christian, et al. “Do We Know the Band Gap of Lithium Niobate?”
Physica Status Solidi C, vol. 7, no. 2, Wiley-VCH, 2010, pp. 362–65, doi:10.1002/pssc.200982473.
short: C. Thierfelder, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physica Status Solidi
C 7 (2010) 362–365.
conference:
end_date: 2009-07-10
location: Weimar
name: 12th International Conference on the Formation of Semiconductor Interfaces
start_date: 2009-07-05
date_created: 2019-10-01T09:18:29Z
date_updated: 2025-12-05T13:01:45Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '15'
- _id: '35'
- _id: '230'
- _id: '27'
- _id: '170'
doi: 10.1002/pssc.200982473
external_id:
isi:
- '000284313000057'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:39:40Z
date_updated: 2020-08-30T15:07:56Z
description: © 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
file_id: '18583'
file_name: pssc.200982473.pdf
file_size: 212674
relation: main_file
title: Do we know the band gap of lithium niobate?
file_date_updated: 2020-08-30T15:07:56Z
has_accepted_license: '1'
intvolume: ' 7'
isi: '1'
issue: '2'
language:
- iso: eng
page: 362-365
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physica Status Solidi C
publication_identifier:
eissn:
- 1610-1642
issn:
- 1862-6351
publication_status: published
publisher: Wiley-VCH
quality_controlled: '1'
status: public
title: Do we know the band gap of lithium niobate?
type: journal_article
user_id: '16199'
volume: 7
year: '2010'
...
---
_id: '18562'
abstract:
- lang: eng
text: "The structural and electronic properties of strained silicon are investigated
quantitatively with ab initio computational methods. For this purpose we combine
densityfunctional theory within the local‐density approximation and the GW approximation
for the electronic self‐energy. From the variation of the total energy as a function
of applied strain we obtain the elastic constants, Poisson ratios and related
structural parameters, taking a possible internal relaxation fully into account.
For biaxial tensile strain in the (001) and (111) planes we then investigate the
effects on the electronic band structure. These strain configurations occur in
epitaxial silicon films grown on SiGe templates along different crystallographic
directions.\r\nThe tetragonal deformation resulting from (001) strain induces
a valley splitting that removes the sixfold degeneracy of the conduction‐band
minimum. Furthermore, strain in any direction causes the band structure to warp.
We present quantitative results for the electron effective mass, derived from
the curvature of the conduction band, as a function of strain and discuss the
implications for the mobility of the charge carriers. The inclusion of proper
self‐energy corrections within the GW approximation in our work not only yields
band gaps in much better agreement with experimental measurements than the localdensity
approximation, but also predicts slightly larger electron effective masses."
article_type: original
author:
- first_name: Mohammed
full_name: Bouhassoune, Mohammed
last_name: Bouhassoune
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Bouhassoune M, Schindlmayr A. Electronic structure and effective masses in
strained silicon. Physica Status Solidi C. 2010;7(2):460-463. doi:10.1002/pssc.200982470
apa: Bouhassoune, M., & Schindlmayr, A. (2010). Electronic structure and effective
masses in strained silicon. Physica Status Solidi C, 7(2), 460–463.
https://doi.org/10.1002/pssc.200982470
bibtex: '@article{Bouhassoune_Schindlmayr_2010, title={Electronic structure and
effective masses in strained silicon}, volume={7}, DOI={10.1002/pssc.200982470},
number={2}, journal={Physica Status Solidi C}, publisher={Wiley-VCH}, author={Bouhassoune,
Mohammed and Schindlmayr, Arno}, year={2010}, pages={460–463} }'
chicago: 'Bouhassoune, Mohammed, and Arno Schindlmayr. “Electronic Structure and
Effective Masses in Strained Silicon.” Physica Status Solidi C 7, no. 2
(2010): 460–63. https://doi.org/10.1002/pssc.200982470.'
ieee: 'M. Bouhassoune and A. Schindlmayr, “Electronic structure and effective masses
in strained silicon,” Physica Status Solidi C, vol. 7, no. 2, pp. 460–463,
2010, doi: 10.1002/pssc.200982470.'
mla: Bouhassoune, Mohammed, and Arno Schindlmayr. “Electronic Structure and Effective
Masses in Strained Silicon.” Physica Status Solidi C, vol. 7, no. 2, Wiley-VCH,
2010, pp. 460–63, doi:10.1002/pssc.200982470.
short: M. Bouhassoune, A. Schindlmayr, Physica Status Solidi C 7 (2010) 460–463.
conference:
end_date: 2009-07-10
location: Weimar
name: 12th International Conference on the Formation of Semiconductor Interfaces
start_date: 2009-07-05
date_created: 2020-08-28T11:35:38Z
date_updated: 2025-12-16T08:10:05Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1002/pssc.200982470
external_id:
isi:
- '000284313000081'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:38:30Z
date_updated: 2020-08-30T15:13:32Z
description: © 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
file_id: '18582'
file_name: pssc.200982470.pdf
file_size: 118792
relation: main_file
title: Electronic structure and effective masses in strained silicon
file_date_updated: 2020-08-30T15:13:32Z
has_accepted_license: '1'
intvolume: ' 7'
isi: '1'
issue: '2'
language:
- iso: eng
page: 460-463
publication: Physica Status Solidi C
publication_identifier:
eissn:
- 1610-1642
issn:
- 1862-6351
publication_status: published
publisher: Wiley-VCH
quality_controlled: '1'
status: public
title: Electronic structure and effective masses in strained silicon
type: journal_article
user_id: '16199'
volume: 7
year: '2010'
...
---
_id: '18549'
abstract:
- lang: eng
text: We describe the software package SPEX, which allows first-principles calculations
of quasiparticle and collective electronic excitations in solids using techniques
from many-body perturbation theory. The implementation is based on the full-potential
linearized augmented-plane-wave (FLAPW) method, which treats core and valence
electrons on an equal footing and can be applied to a wide range of materials,
including transition metals and rare earths. After a discussion of essential features
that contribute to the high numerical efficiency of the code, we present illustrative
results for quasiparticle band structures calculated within the GW approximation
for the electronic self-energy, electron-energy-loss spectra with inter- and intraband
transitions as well as local-field effects, and spin-wave spectra of itinerant
ferromagnets. In all cases the inclusion of many-body correlation terms leads
to very good quantitative agreement with experimental spectroscopies.
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Ersoy
full_name: Şaşıoğlu, Ersoy
last_name: Şaşıoğlu
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
citation:
ama: 'Schindlmayr A, Friedrich C, Şaşıoğlu E, Blügel S. First-principles calculation
of electronic excitations in solids with SPEX. In: Dolg FM, ed. Modern and
Universal First-Principles Methods for Many-Electron Systems in Chemistry and
Physics. Vol 3. Progress in Physical Chemistry. Oldenbourg; 2010:67-78. doi:10.1524/9783486711639.67'
apa: Schindlmayr, A., Friedrich, C., Şaşıoğlu, E., & Blügel, S. (2010). First-principles
calculation of electronic excitations in solids with SPEX. In F. M. Dolg (Ed.),
Modern and Universal First-Principles Methods for Many-Electron Systems in
Chemistry and Physics (Vol. 3, pp. 67–78). Oldenbourg. https://doi.org/10.1524/9783486711639.67
bibtex: '@inbook{Schindlmayr_Friedrich_Şaşıoğlu_Blügel_2010, place={München}, series={Progress
in Physical Chemistry}, title={First-principles calculation of electronic excitations
in solids with SPEX}, volume={3}, DOI={10.1524/9783486711639.67},
booktitle={Modern and Universal First-Principles Methods for Many-Electron Systems
in Chemistry and Physics}, publisher={Oldenbourg}, author={Schindlmayr, Arno and
Friedrich, Christoph and Şaşıoğlu, Ersoy and Blügel, Stefan}, editor={Dolg, Franz
Michael}, year={2010}, pages={67–78}, collection={Progress in Physical Chemistry}
}'
chicago: 'Schindlmayr, Arno, Christoph Friedrich, Ersoy Şaşıoğlu, and Stefan Blügel.
“First-Principles Calculation of Electronic Excitations in Solids with SPEX.”
In Modern and Universal First-Principles Methods for Many-Electron Systems
in Chemistry and Physics, edited by Franz Michael Dolg, 3:67–78. Progress
in Physical Chemistry. München: Oldenbourg, 2010. https://doi.org/10.1524/9783486711639.67.'
ieee: 'A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, and S. Blügel, “First-principles
calculation of electronic excitations in solids with SPEX,” in Modern and Universal
First-Principles Methods for Many-Electron Systems in Chemistry and Physics,
vol. 3, F. M. Dolg, Ed. München: Oldenbourg, 2010, pp. 67–78.'
mla: Schindlmayr, Arno, et al. “First-Principles Calculation of Electronic Excitations
in Solids with SPEX.” Modern and Universal First-Principles Methods for Many-Electron
Systems in Chemistry and Physics, edited by Franz Michael Dolg, vol. 3, Oldenbourg,
2010, pp. 67–78, doi:10.1524/9783486711639.67.
short: 'A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, S. Blügel, in: F.M. Dolg (Ed.),
Modern and Universal First-Principles Methods for Many-Electron Systems in Chemistry
and Physics, Oldenbourg, München, 2010, pp. 67–78.'
date_created: 2020-08-28T11:03:04Z
date_updated: 2025-12-16T08:09:01Z
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1524/9783486711639.67
editor:
- first_name: Franz Michael
full_name: Dolg, Franz Michael
last_name: Dolg
intvolume: ' 3'
language:
- iso: eng
page: 67-78
place: München
publication: Modern and Universal First-Principles Methods for Many-Electron Systems
in Chemistry and Physics
publication_identifier:
eisbn:
- 978-3-486-71163-9
isbn:
- 978-3-486-59827-8
publication_status: published
publisher: Oldenbourg
quality_controlled: '1'
series_title: Progress in Physical Chemistry
status: public
title: First-principles calculation of electronic excitations in solids with SPEX
type: book_chapter
user_id: '16199'
volume: 3
year: '2010'
...
---
_id: '18560'
abstract:
- lang: eng
text: We present a computational scheme to study spin excitations in magnetic materials
from first principles. The central quantity is the transverse spin susceptibility,
from which the complete excitation spectrum, including single-particle spin-flip
Stoner excitations and collective spin-wave modes, can be obtained. The susceptibility
is derived from many-body perturbation theory and includes dynamic correlation
through a summation over ladder diagrams that describe the coupling of electrons
and holes with opposite spins. In contrast to earlier studies, we do not use a
model potential with adjustable parameters for the electron-hole interaction but
employ the random-phase approximation. To reduce the numerical cost for the calculation
of the four-point scattering matrix we perform a projection onto maximally localized
Wannier functions, which allows us to truncate the matrix efficiently by exploiting
the short spatial range of electronic correlation in the partially filled d or
f orbitals. Our implementation is based on the full-potential linearized augmented-plane-wave
method. Starting from a ground-state calculation within the local-spin-density
approximation (LSDA), we first analyze the matrix elements of the screened Coulomb
potential in the Wannier basis for the 3d transition-metal series. In particular,
we discuss the differences between a constrained nonmagnetic and a proper spin-polarized
treatment for the ferromagnets Fe, Co, and Ni. The spectrum of single-particle
and collective spin excitations in fcc Ni is then studied in detail. The calculated
spin-wave dispersion is in good overall agreement with experimental data and contains
both an acoustic and an optical branch for intermediate wave vectors along the
[100] direction. In addition, we find evidence for a similar double-peak structure
in the spectral function along the [111] direction. To investigate the influence
of static correlation we finally consider LSDA+U as an alternative starting point
and show that, together with an improved description of the Fermi surface, it
yields a more accurate quantitative value for the spin-wave stiffness constant,
which is overestimated in the LSDA.
article_number: '054434'
article_type: original
author:
- first_name: Ersoy
full_name: Şaşıoğlu, Ersoy
last_name: Şaşıoğlu
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Frank
full_name: Freimuth, Frank
last_name: Freimuth
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
citation:
ama: Şaşıoğlu E, Schindlmayr A, Friedrich C, Freimuth F, Blügel S. Wannier-function
approach to spin excitations in solids. Physical Review B. 2010;81(5).
doi:10.1103/PhysRevB.81.054434
apa: Şaşıoğlu, E., Schindlmayr, A., Friedrich, C., Freimuth, F., & Blügel, S.
(2010). Wannier-function approach to spin excitations in solids. Physical Review
B, 81(5), Article 054434. https://doi.org/10.1103/PhysRevB.81.054434
bibtex: '@article{Şaşıoğlu_Schindlmayr_Friedrich_Freimuth_Blügel_2010, title={Wannier-function
approach to spin excitations in solids}, volume={81}, DOI={10.1103/PhysRevB.81.054434},
number={5054434}, journal={Physical Review B}, publisher={American Physical Society},
author={Şaşıoğlu, Ersoy and Schindlmayr, Arno and Friedrich, Christoph and Freimuth,
Frank and Blügel, Stefan}, year={2010} }'
chicago: Şaşıoğlu, Ersoy, Arno Schindlmayr, Christoph Friedrich, Frank Freimuth,
and Stefan Blügel. “Wannier-Function Approach to Spin Excitations in Solids.”
Physical Review B 81, no. 5 (2010). https://doi.org/10.1103/PhysRevB.81.054434.
ieee: 'E. Şaşıoğlu, A. Schindlmayr, C. Friedrich, F. Freimuth, and S. Blügel, “Wannier-function
approach to spin excitations in solids,” Physical Review B, vol. 81, no.
5, Art. no. 054434, 2010, doi: 10.1103/PhysRevB.81.054434.'
mla: Şaşıoğlu, Ersoy, et al. “Wannier-Function Approach to Spin Excitations in Solids.”
Physical Review B, vol. 81, no. 5, 054434, American Physical Society, 2010,
doi:10.1103/PhysRevB.81.054434.
short: E. Şaşıoğlu, A. Schindlmayr, C. Friedrich, F. Freimuth, S. Blügel, Physical
Review B 81 (2010).
date_created: 2020-08-28T11:31:26Z
date_updated: 2025-12-16T11:09:51Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1103/PhysRevB.81.054434
external_id:
arxiv:
- '1002.4897'
isi:
- '000274998000084'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T11:33:17Z
date_updated: 2020-08-30T15:06:10Z
description: © 2010 American Physical Society
file_id: '18561'
file_name: PhysRevB.81.054434.pdf
file_size: 711970
relation: main_file
title: Wannier-function approach to spin excitations in solids
file_date_updated: 2020-08-30T15:06:10Z
has_accepted_license: '1'
intvolume: ' 81'
isi: '1'
issue: '5'
language:
- iso: eng
oa: '1'
publication: Physical Review B
publication_identifier:
eissn:
- 1550-235X
issn:
- 1098-0121
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Wannier-function approach to spin excitations in solids
type: journal_article
user_id: '16199'
volume: 81
year: '2010'
...
---
_id: '18557'
abstract:
- lang: eng
text: We describe the software package SPEX, which allows first-principles calculations
of quasiparticle and collective electronic excitations in solids using techniques
from many-body perturbation theory. The implementation is based on the full-potential
linearized augmented-plane-wave (FLAPW) method, which treats core and valence
electrons on an equal footing and can be applied to a wide range of materials,
including transition metals and rare earths. After a discussion of essential features
that contribute to the high numerical efficiency of the code, we present illustrative
results for quasiparticle band structures calculated within the GW approximation
for the electronic self-energy, electron-energy-loss spectra with inter- and intraband
transitions as well as local-field effects, and spin-wave spectra of itinerant
ferromagnets. In all cases the inclusion of many-body correlation terms leads
to very good quantitative agreement with experimental spectroscopies.
article_type: original
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Ersoy
full_name: Şaşıoğlu, Ersoy
last_name: Şaşıoğlu
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
citation:
ama: Schindlmayr A, Friedrich C, Şaşıoğlu E, Blügel S. First-principles calculation
of electronic excitations in solids with SPEX. Zeitschrift für Physikalische
Chemie. 2010;224(3-4):357-368. doi:10.1524/zpch.2010.6110
apa: Schindlmayr, A., Friedrich, C., Şaşıoğlu, E., & Blügel, S. (2010). First-principles
calculation of electronic excitations in solids with SPEX. Zeitschrift Für
Physikalische Chemie, 224(3–4), 357–368. https://doi.org/10.1524/zpch.2010.6110
bibtex: '@article{Schindlmayr_Friedrich_Şaşıoğlu_Blügel_2010, title={First-principles
calculation of electronic excitations in solids with SPEX}, volume={224}, DOI={10.1524/zpch.2010.6110}, number={3–4},
journal={Zeitschrift für Physikalische Chemie}, publisher={Oldenbourg}, author={Schindlmayr,
Arno and Friedrich, Christoph and Şaşıoğlu, Ersoy and Blügel, Stefan}, year={2010},
pages={357–368} }'
chicago: 'Schindlmayr, Arno, Christoph Friedrich, Ersoy Şaşıoğlu, and Stefan Blügel.
“First-Principles Calculation of Electronic Excitations in Solids with SPEX.”
Zeitschrift Für Physikalische Chemie 224, no. 3–4 (2010): 357–68. https://doi.org/10.1524/zpch.2010.6110.'
ieee: 'A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, and S. Blügel, “First-principles
calculation of electronic excitations in solids with SPEX,” Zeitschrift für
Physikalische Chemie, vol. 224, no. 3–4, pp. 357–368, 2010, doi: 10.1524/zpch.2010.6110.'
mla: Schindlmayr, Arno, et al. “First-Principles Calculation of Electronic Excitations
in Solids with SPEX.” Zeitschrift Für Physikalische Chemie, vol. 224, no.
3–4, Oldenbourg, 2010, pp. 357–68, doi:10.1524/zpch.2010.6110.
short: A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, S. Blügel, Zeitschrift Für Physikalische
Chemie 224 (2010) 357–368.
date_created: 2020-08-28T11:20:50Z
date_updated: 2025-12-16T11:09:01Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1524/zpch.2010.6110
external_id:
arxiv:
- '1110.1596'
isi:
- '000281124800006'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:34:10Z
date_updated: 2020-08-30T15:04:39Z
description: © 2010 Oldenbourg Wissenschaftsverlag, München
file_id: '18581'
file_name: zpch.2010.6110.pdf
file_size: 912086
relation: main_file
title: First-principles calculation of electronic excitations in solids with SPEX
file_date_updated: 2020-08-30T15:04:39Z
has_accepted_license: '1'
intvolume: ' 224'
isi: '1'
issue: 3-4
language:
- iso: eng
page: 357-368
publication: Zeitschrift für Physikalische Chemie
publication_identifier:
eissn:
- 2196-7156
issn:
- 0942-9352
publication_status: published
publisher: Oldenbourg
quality_controlled: '1'
status: public
title: First-principles calculation of electronic excitations in solids with SPEX
type: journal_article
user_id: '16199'
volume: 224
year: '2010'
...
---
_id: '18632'
abstract:
- lang: eng
text: "We present measurements of the effective electron mass in biaxial tensile
strained silicon on insulator (SSOI) material with 1.2 GPa stress and in unstrained
SOI. Hall-bar metal oxide semiconductor field effect transistors on 60 nm SSOI
and SOI were fabricated and Shubnikov–de Haas oscillations in the temperature
range of T=0.4–4 K for magnetic fields of B=0–10 T were measured. The effective
electron mass in SSOI and SOI samples was determined as mt=(0.20±0.01)m0. This
result is in excellent agreement with first-principles calculations of the\r\neffective
electron mass in the presence of strain."
article_number: '182101'
article_type: original
author:
- first_name: Sebastian F.
full_name: Feste, Sebastian F.
last_name: Feste
- first_name: Thomas
full_name: Schäpers, Thomas
last_name: Schäpers
- first_name: Dan
full_name: Buca, Dan
last_name: Buca
- first_name: Qing Tai
full_name: Zhao, Qing Tai
last_name: Zhao
- first_name: Joachim
full_name: Knoch, Joachim
last_name: Knoch
- first_name: Mohammed
full_name: Bouhassoune, Mohammed
last_name: Bouhassoune
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Siegfried
full_name: Mantl, Siegfried
last_name: Mantl
citation:
ama: Feste SF, Schäpers T, Buca D, et al. Measurement of effective electron mass
in biaxial tensile strained silicon on insulator. Applied Physics Letters.
2009;95(18). doi:10.1063/1.3254330
apa: Feste, S. F., Schäpers, T., Buca, D., Zhao, Q. T., Knoch, J., Bouhassoune,
M., Schindlmayr, A., & Mantl, S. (2009). Measurement of effective electron
mass in biaxial tensile strained silicon on insulator. Applied Physics Letters,
95(18), Article 182101. https://doi.org/10.1063/1.3254330
bibtex: '@article{Feste_Schäpers_Buca_Zhao_Knoch_Bouhassoune_Schindlmayr_Mantl_2009,
title={Measurement of effective electron mass in biaxial tensile strained silicon
on insulator}, volume={95}, DOI={10.1063/1.3254330},
number={18182101}, journal={Applied Physics Letters}, publisher={American Institute
of Physics}, author={Feste, Sebastian F. and Schäpers, Thomas and Buca, Dan and
Zhao, Qing Tai and Knoch, Joachim and Bouhassoune, Mohammed and Schindlmayr, Arno
and Mantl, Siegfried}, year={2009} }'
chicago: Feste, Sebastian F., Thomas Schäpers, Dan Buca, Qing Tai Zhao, Joachim
Knoch, Mohammed Bouhassoune, Arno Schindlmayr, and Siegfried Mantl. “Measurement
of Effective Electron Mass in Biaxial Tensile Strained Silicon on Insulator.”
Applied Physics Letters 95, no. 18 (2009). https://doi.org/10.1063/1.3254330.
ieee: 'S. F. Feste et al., “Measurement of effective electron mass in biaxial
tensile strained silicon on insulator,” Applied Physics Letters, vol. 95,
no. 18, Art. no. 182101, 2009, doi: 10.1063/1.3254330.'
mla: Feste, Sebastian F., et al. “Measurement of Effective Electron Mass in Biaxial
Tensile Strained Silicon on Insulator.” Applied Physics Letters, vol. 95,
no. 18, 182101, American Institute of Physics, 2009, doi:10.1063/1.3254330.
short: S.F. Feste, T. Schäpers, D. Buca, Q.T. Zhao, J. Knoch, M. Bouhassoune, A.
Schindlmayr, S. Mantl, Applied Physics Letters 95 (2009).
date_created: 2020-08-28T22:24:30Z
date_updated: 2025-12-16T08:10:54Z
ddc:
- '530'
department:
- _id: '296'
- _id: '170'
- _id: '230'
doi: 10.1063/1.3254330
external_id:
isi:
- '000271666800034'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T22:28:31Z
date_updated: 2020-08-30T15:29:43Z
description: © 2009 American Institute of Physics
file_id: '18633'
file_name: 1.3254330.pdf
file_size: 198836
relation: main_file
title: Measurement of effective electron mass in biaxial tensile strained silicon
on insulator
file_date_updated: 2020-08-30T15:29:43Z
has_accepted_license: '1'
intvolume: ' 95'
isi: '1'
issue: '18'
language:
- iso: eng
oa: '1'
publication: Applied Physics Letters
publication_identifier:
eissn:
- 1077-3118
issn:
- 0003-6951
publication_status: published
publisher: American Institute of Physics
quality_controlled: '1'
status: public
title: Measurement of effective electron mass in biaxial tensile strained silicon
on insulator
type: journal_article
user_id: '16199'
volume: 95
year: '2009'
...
---
_id: '18634'
abstract:
- lang: eng
text: A computational method to obtain optical conductivities from first principles
is presented. It exploits a relation between the conductivity and the complex
dielectric function, which is constructed from the full electronic band structure
within the random-phase approximation. In contrast to the Drude model, no empirical
parameters are used. As interband transitions as well as local-field effects are
properly included, the calculated spectra are valid over a wide frequency range.
As an illustration I present quantitative results for selected simple metals,
noble metals, and ferromagnetic transition metals. The implementation is based
on the full-potential linearized augmented-plane-wave method.
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Schindlmayr A. Optical conductivity of metals from first principles. In: Chigrin
DN, ed. Theoretical and Computational Nanophotonics: Proceedings of the 2nd
International Workshop. Vol 1176. AIP Conference Proceedings. American Institute
of Physics; 2009:157-159. doi:10.1063/1.3253897'
apa: 'Schindlmayr, A. (2009). Optical conductivity of metals from first principles.
In D. N. Chigrin (Ed.), Theoretical and Computational Nanophotonics: Proceedings
of the 2nd International Workshop (Vol. 1176, Issue 1, pp. 157–159). American
Institute of Physics. https://doi.org/10.1063/1.3253897'
bibtex: '@inproceedings{Schindlmayr_2009, series={AIP Conference Proceedings}, title={Optical
conductivity of metals from first principles}, volume={1176}, DOI={10.1063/1.3253897},
number={1}, booktitle={Theoretical and Computational Nanophotonics: Proceedings
of the 2nd International Workshop}, publisher={American Institute of Physics},
author={Schindlmayr, Arno}, editor={Chigrin, Dmitry N.}, year={2009}, pages={157–159},
collection={AIP Conference Proceedings} }'
chicago: 'Schindlmayr, Arno. “Optical Conductivity of Metals from First Principles.”
In Theoretical and Computational Nanophotonics: Proceedings of the 2nd International
Workshop, edited by Dmitry N. Chigrin, 1176:157–59. AIP Conference Proceedings.
American Institute of Physics, 2009. https://doi.org/10.1063/1.3253897.'
ieee: 'A. Schindlmayr, “Optical conductivity of metals from first principles,” in
Theoretical and Computational Nanophotonics: Proceedings of the 2nd International
Workshop, Bad Honnef, 2009, vol. 1176, no. 1, pp. 157–159, doi: 10.1063/1.3253897.'
mla: 'Schindlmayr, Arno. “Optical Conductivity of Metals from First Principles.”
Theoretical and Computational Nanophotonics: Proceedings of the 2nd International
Workshop, edited by Dmitry N. Chigrin, vol. 1176, no. 1, American Institute
of Physics, 2009, pp. 157–59, doi:10.1063/1.3253897.'
short: 'A. Schindlmayr, in: D.N. Chigrin (Ed.), Theoretical and Computational Nanophotonics:
Proceedings of the 2nd International Workshop, American Institute of Physics,
2009, pp. 157–159.'
conference:
end_date: 2009-10-30
location: Bad Honnef
name: Theoretical and Computational Nanophotonics
start_date: 2009-10-28
date_created: 2020-08-28T22:35:13Z
date_updated: 2025-12-16T11:09:27Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1063/1.3253897
editor:
- first_name: Dmitry N.
full_name: Chigrin, Dmitry N.
last_name: Chigrin
external_id:
arxiv:
- '1109.2771'
isi:
- '000280420600055'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T22:42:54Z
date_updated: 2020-08-30T15:19:49Z
description: © 2009 American Institute of Physics
file_id: '18635'
file_name: APC000157.pdf
file_size: 259756
relation: main_file
title: Optical conductivity of metals from first principles
file_date_updated: 2020-08-30T15:19:49Z
has_accepted_license: '1'
intvolume: ' 1176'
isi: '1'
issue: '1'
language:
- iso: eng
oa: '1'
page: 157-159
publication: 'Theoretical and Computational Nanophotonics: Proceedings of the 2nd
International Workshop'
publication_identifier:
eissn:
- 1551-7616
isbn:
- 978-0-7354-0715-2
issn:
- 0094-243X
publication_status: published
publisher: American Institute of Physics
quality_controlled: '1'
series_title: AIP Conference Proceedings
status: public
title: Optical conductivity of metals from first principles
type: conference
user_id: '16199'
volume: 1176
year: '2009'
...
---
_id: '18636'
abstract:
- lang: eng
text: We derive formulas for the Coulomb matrix within the full-potential linearized
augmented-plane-wave (FLAPW) method. The Coulomb matrix is a central ingredient
in implementations of many-body perturbation theory, such as the Hartree–Fock
and GW approximations for the electronic self-energy or the random-phase approximation
for the dielectric function. It is represented in the mixed product basis, which
combines numerical muffin-tin functions and interstitial plane waves constructed
from products of FLAPW basis functions. The interstitial plane waves are here
expanded with the Rayleigh formula. The resulting algorithm is very efficient
in terms of both computational cost and accuracy and is superior to an implementation
with the Fourier transform of the step function. In order to allow an analytic
treatment of the divergence at k=0 in reciprocal space, we expand the Coulomb
matrix analytically around this point without resorting to a projection onto plane
waves. Without additional approximations, we then apply a basis transformation
that diagonalizes the Coulomb matrix and confines the divergence to a single eigenvalue.
At the same time, response matrices like the dielectric function separate into
head, wings, and body with the same mathematical properties as in a plane-wave
basis. As an illustration we apply the formulas to electron-energy-loss spectra
(EELS) for nickel at different k vectors including k=0. The convergence of the
spectra towards the result at k=0 is clearly seen. Our all-electron treatment
also allows to include transitions from 3s and 3p core states in the EELS spectrum
that give rise to a shallow peak at high energies and lead to good agreement with
experiment.
article_type: original
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
citation:
ama: Friedrich C, Schindlmayr A, Blügel S. Efficient calculation of the Coulomb
matrix and its expansion around k=0 within the FLAPW method. Computer Physics
Communications. 2009;180(3):347-359. doi:10.1016/j.cpc.2008.10.009
apa: Friedrich, C., Schindlmayr, A., & Blügel, S. (2009). Efficient calculation
of the Coulomb matrix and its expansion around k=0 within the FLAPW method. Computer
Physics Communications, 180(3), 347–359. https://doi.org/10.1016/j.cpc.2008.10.009
bibtex: '@article{Friedrich_Schindlmayr_Blügel_2009, title={Efficient calculation
of the Coulomb matrix and its expansion around k=0 within the FLAPW method}, volume={180},
DOI={10.1016/j.cpc.2008.10.009},
number={3}, journal={Computer Physics Communications}, publisher={Elsevier}, author={Friedrich,
Christoph and Schindlmayr, Arno and Blügel, Stefan}, year={2009}, pages={347–359}
}'
chicago: 'Friedrich, Christoph, Arno Schindlmayr, and Stefan Blügel. “Efficient
Calculation of the Coulomb Matrix and Its Expansion around K=0 within the FLAPW
Method.” Computer Physics Communications 180, no. 3 (2009): 347–59. https://doi.org/10.1016/j.cpc.2008.10.009.'
ieee: 'C. Friedrich, A. Schindlmayr, and S. Blügel, “Efficient calculation of the
Coulomb matrix and its expansion around k=0 within the FLAPW method,” Computer
Physics Communications, vol. 180, no. 3, pp. 347–359, 2009, doi: 10.1016/j.cpc.2008.10.009.'
mla: Friedrich, Christoph, et al. “Efficient Calculation of the Coulomb Matrix and
Its Expansion around K=0 within the FLAPW Method.” Computer Physics Communications,
vol. 180, no. 3, Elsevier, 2009, pp. 347–59, doi:10.1016/j.cpc.2008.10.009.
short: C. Friedrich, A. Schindlmayr, S. Blügel, Computer Physics Communications
180 (2009) 347–359.
date_created: 2020-08-28T22:50:49Z
date_updated: 2025-12-16T11:10:22Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1016/j.cpc.2008.10.009
external_id:
arxiv:
- '0811.2363'
isi:
- '000264735800002'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-10-05T10:35:14Z
date_updated: 2020-10-05T10:41:07Z
description: © 2008 Elsevier B.V.
file_id: '19875'
file_name: 1-s2.0-S0010465508003664-main.pdf
file_size: 311274
relation: main_file
title: Efficient calculation of the Coulomb matrix and its expansion around k=0
within the FLAPW method
file_date_updated: 2020-10-05T10:41:07Z
has_accepted_license: '1'
intvolume: ' 180'
isi: '1'
issue: '3'
language:
- iso: eng
page: 347-359
publication: Computer Physics Communications
publication_identifier:
issn:
- 0010-4655
publication_status: published
publisher: Elsevier
quality_controlled: '1'
status: public
title: Efficient calculation of the Coulomb matrix and its expansion around k=0 within
the FLAPW method
type: journal_article
user_id: '16199'
volume: 180
year: '2009'
...
---
_id: '18564'
abstract:
- lang: eng
text: 'In the context of photoelectron spectroscopy, the GW approach has developed
into the method of choice for computing excitation spectra of weakly correlated
bulk systems and their surfaces. To employ the established computational schemes
that have been developed for three-dimensional crystals, two-dimensional systems
are typically treated in the repeated-slab approach. In this work we critically
examine this approach and identify three important aspects for which the treatment
of long-range screening in two dimensions differs from the bulk: (1) anisotropy
of the macroscopic screening, (2) k-point sampling parallel to the surface, (3)
periodic repetition and slab-slab interaction. For prototypical semiconductor
(silicon) and ionic (NaCl) thin films we quantify the individual contributions
of points (1) to (3) and develop robust and efficient correction schemes derived
from the classic theory of dielectric screening.'
article_number: '235428'
article_type: original
author:
- first_name: Christoph
full_name: Freysoldt, Christoph
last_name: Freysoldt
- first_name: Philipp
full_name: Eggert, Philipp
last_name: Eggert
- first_name: Patrick
full_name: Rinke, Patrick
last_name: Rinke
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
citation:
ama: 'Freysoldt C, Eggert P, Rinke P, Schindlmayr A, Scheffler M. Screening in two
dimensions: GW calculations for surfaces and thin films using the repeated-slab
approach. Physical Review B. 2008;77(23). doi:10.1103/PhysRevB.77.235428'
apa: 'Freysoldt, C., Eggert, P., Rinke, P., Schindlmayr, A., & Scheffler, M.
(2008). Screening in two dimensions: GW calculations for surfaces and thin films
using the repeated-slab approach. Physical Review B, 77(23), Article
235428. https://doi.org/10.1103/PhysRevB.77.235428'
bibtex: '@article{Freysoldt_Eggert_Rinke_Schindlmayr_Scheffler_2008, title={Screening
in two dimensions: GW calculations for surfaces and thin films using the repeated-slab
approach}, volume={77}, DOI={10.1103/PhysRevB.77.235428},
number={23235428}, journal={Physical Review B}, publisher={American Physical Society},
author={Freysoldt, Christoph and Eggert, Philipp and Rinke, Patrick and Schindlmayr,
Arno and Scheffler, Matthias}, year={2008} }'
chicago: 'Freysoldt, Christoph, Philipp Eggert, Patrick Rinke, Arno Schindlmayr,
and Matthias Scheffler. “Screening in Two Dimensions: GW Calculations for Surfaces
and Thin Films Using the Repeated-Slab Approach.” Physical Review B 77,
no. 23 (2008). https://doi.org/10.1103/PhysRevB.77.235428.'
ieee: 'C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, and M. Scheffler, “Screening
in two dimensions: GW calculations for surfaces and thin films using the repeated-slab
approach,” Physical Review B, vol. 77, no. 23, Art. no. 235428, 2008, doi:
10.1103/PhysRevB.77.235428.'
mla: 'Freysoldt, Christoph, et al. “Screening in Two Dimensions: GW Calculations
for Surfaces and Thin Films Using the Repeated-Slab Approach.” Physical Review
B, vol. 77, no. 23, 235428, American Physical Society, 2008, doi:10.1103/PhysRevB.77.235428.'
short: C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, M. Scheffler, Physical
Review B 77 (2008).
date_created: 2020-08-28T11:50:14Z
date_updated: 2025-12-16T11:11:03Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '170'
- _id: '230'
doi: 10.1103/PhysRevB.77.235428
external_id:
arxiv:
- '0801.1714'
isi:
- '000257289500118'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T11:51:42Z
date_updated: 2020-08-30T15:32:46Z
description: Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)
file_id: '18565'
file_name: PhysRevB.77.235428.pdf
file_size: 286723
relation: main_file
title: 'Screening in two dimensions: GW calculations for surfaces and thin films
using the repeated-slab approach'
file_date_updated: 2020-08-30T15:32:46Z
has_accepted_license: '1'
intvolume: ' 77'
isi: '1'
issue: '23'
language:
- iso: eng
license: https://creativecommons.org/licenses/by/3.0/
oa: '1'
publication: Physical Review B
publication_identifier:
eissn:
- 1550-235X
issn:
- 1098-0121
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: 'Screening in two dimensions: GW calculations for surfaces and thin films using
the repeated-slab approach'
type: journal_article
user_id: '16199'
volume: 77
year: '2008'
...
---
_id: '18588'
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Schindlmayr A. Interaction of radiation with matter. Part II: Light and electrons.
In: Urban K, Schneider CM, Brückel T, Blügel S, eds. Probing the Nanoworld
. Vol 34. Matter and Materials. Jülich: Forschungszentrum Jülich; 2007:A1.21-A1.36.'
apa: 'Schindlmayr, A. (2007). Interaction of radiation with matter. Part II: Light
and electrons. In K. Urban, C. M. Schneider, T. Brückel, & S. Blügel (Eds.),
Probing the Nanoworld (Vol. 34, p. A1.21-A1.36). Jülich: Forschungszentrum
Jülich.'
bibtex: '@inbook{Schindlmayr_2007, place={Jülich}, series={Matter and Materials},
title={Interaction of radiation with matter. Part II: Light and electrons}, volume={34},
booktitle={Probing the Nanoworld }, publisher={Forschungszentrum Jülich}, author={Schindlmayr,
Arno}, editor={Urban, Knut and Schneider, Claus Michael and Brückel, Thomas and
Blügel, StefanEditors}, year={2007}, pages={A1.21-A1.36}, collection={Matter and
Materials} }'
chicago: 'Schindlmayr, Arno. “Interaction of Radiation with Matter. Part II: Light
and Electrons.” In Probing the Nanoworld , edited by Knut Urban, Claus
Michael Schneider, Thomas Brückel, and Stefan Blügel, 34:A1.21-A1.36. Matter and
Materials. Jülich: Forschungszentrum Jülich, 2007.'
ieee: 'A. Schindlmayr, “Interaction of radiation with matter. Part II: Light and
electrons,” in Probing the Nanoworld , vol. 34, K. Urban, C. M. Schneider,
T. Brückel, and S. Blügel, Eds. Jülich: Forschungszentrum Jülich, 2007, p. A1.21-A1.36.'
mla: 'Schindlmayr, Arno. “Interaction of Radiation with Matter. Part II: Light and
Electrons.” Probing the Nanoworld , edited by Knut Urban et al., vol. 34,
Forschungszentrum Jülich, 2007, p. A1.21-A1.36.'
short: 'A. Schindlmayr, in: K. Urban, C.M. Schneider, T. Brückel, S. Blügel (Eds.),
Probing the Nanoworld , Forschungszentrum Jülich, Jülich, 2007, p. A1.21-A1.36.'
conference:
end_date: 2007-03-23
location: Jülich
name: 38th Spring School of the Institute of Solid State Research
start_date: 2007-03-12
date_created: 2020-08-28T16:18:39Z
date_updated: 2022-01-06T06:53:40Z
ddc:
- '530'
editor:
- first_name: Knut
full_name: Urban, Knut
last_name: Urban
- first_name: Claus Michael
full_name: Schneider, Claus Michael
last_name: Schneider
- first_name: Thomas
full_name: Brückel, Thomas
last_name: Brückel
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
extern: '1'
file:
- access_level: request
content_type: application/pdf
creator: schindlm
date_created: 2020-10-05T11:43:03Z
date_updated: 2022-01-06T06:53:40Z
description: © 2007 Forschungszentrum Jülich
file_id: '19878'
file_name: A01-Schindlmayr.pdf
file_size: 281378
relation: main_file
title: 'Interaction of radiation with matter: Part II: Light and electrons'
file_date_updated: 2022-01-06T06:53:40Z
has_accepted_license: '1'
intvolume: ' 34'
language:
- iso: eng
main_file_link:
- url: http://juser.fz-juelich.de/record/811870
page: A1.21-A1.36
place: Jülich
publication: 'Probing the Nanoworld '
publication_identifier:
isbn:
- 978-3-89336-462-6
issn:
- 1433-5506
publication_status: published
publisher: Forschungszentrum Jülich
series_title: Matter and Materials
status: public
title: 'Interaction of radiation with matter. Part II: Light and electrons'
type: book_chapter
user_id: '458'
volume: 34
year: '2007'
...
---
_id: '18589'
abstract:
- lang: eng
text: For the calculation of neutral excitations, time-dependent density functional
theory (TDDFT) is an exact reformulation of the many-body time-dependent Schrödinger
equation, based on knowledge of the density instead of the many-body wavefunction.
The density can be determined in an efficient scheme by solving one-particle non-interacting
Schrödinger equations—the Kohn–Sham equations. The complication of the problem
is hidden in the—unknown—time-dependent exchange and correlation potential that
appears in the Kohn–Sham equations and for which it is essential to find good
approximations. Many approximations have been suggested and tested for finite
systems, where even the very simple adiabatic local-density approximation (ALDA)
has often proved to be successful. In the case of solids, ALDA fails to reproduce
optical absorption spectra, which are instead well described by solving the Bethe–Salpeter
equation of many-body perturbation theory (MBPT). On the other hand, ALDA can
lead to excellent results for loss functions (at vanishing and finite momentum
transfer). In view of this and thanks to recent successful developments of improved
linear-response kernels derived from MBPT, TDDFT is today considered a promising
alternative to MBPT for the calculation of electronic spectra, even for solids.
After reviewing the fundamentals of TDDFT within linear response, we discuss different
approaches and a variety of applications to extended systems.
article_type: review
author:
- first_name: Silvana
full_name: Botti, Silvana
last_name: Botti
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Rodolfo
full_name: Del Sole, Rodolfo
last_name: Del Sole
- first_name: Lucia
full_name: Reining, Lucia
last_name: Reining
citation:
ama: Botti S, Schindlmayr A, Del Sole R, Reining L. Time-dependent density-functional
theory for extended systems. Reports on Progress in Physics. 2007;70(3):357-407.
doi:10.1088/0034-4885/70/3/r02
apa: Botti, S., Schindlmayr, A., Del Sole, R., & Reining, L. (2007). Time-dependent
density-functional theory for extended systems. Reports on Progress in Physics,
70(3), 357–407. https://doi.org/10.1088/0034-4885/70/3/r02
bibtex: '@article{Botti_Schindlmayr_Del Sole_Reining_2007, title={Time-dependent
density-functional theory for extended systems}, volume={70}, DOI={10.1088/0034-4885/70/3/r02},
number={3}, journal={Reports on Progress in Physics}, publisher={IOP Publishing},
author={Botti, Silvana and Schindlmayr, Arno and Del Sole, Rodolfo and Reining,
Lucia}, year={2007}, pages={357–407} }'
chicago: 'Botti, Silvana, Arno Schindlmayr, Rodolfo Del Sole, and Lucia Reining.
“Time-Dependent Density-Functional Theory for Extended Systems.” Reports on
Progress in Physics 70, no. 3 (2007): 357–407. https://doi.org/10.1088/0034-4885/70/3/r02.'
ieee: S. Botti, A. Schindlmayr, R. Del Sole, and L. Reining, “Time-dependent density-functional
theory for extended systems,” Reports on Progress in Physics, vol. 70,
no. 3, pp. 357–407, 2007.
mla: Botti, Silvana, et al. “Time-Dependent Density-Functional Theory for Extended
Systems.” Reports on Progress in Physics, vol. 70, no. 3, IOP Publishing,
2007, pp. 357–407, doi:10.1088/0034-4885/70/3/r02.
short: S. Botti, A. Schindlmayr, R. Del Sole, L. Reining, Reports on Progress in
Physics 70 (2007) 357–407.
date_created: 2020-08-28T16:30:06Z
date_updated: 2022-01-06T06:53:40Z
ddc:
- '530'
doi: 10.1088/0034-4885/70/3/r02
extern: '1'
external_id:
isi:
- '000244875800003'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T16:32:12Z
date_updated: 2020-08-30T15:37:17Z
description: © 2007 IOP Publishing Ltd
file_id: '18590'
file_name: Botti_2007_Rep._Prog._Phys._70_R02.pdf
file_size: 1166692
relation: main_file
title: Time-dependent density-functional theory for extended systems
file_date_updated: 2020-08-30T15:37:17Z
has_accepted_license: '1'
intvolume: ' 70'
isi: '1'
issue: '3'
language:
- iso: eng
page: 357-407
publication: Reports on Progress in Physics
publication_identifier:
eissn:
- 1361-6633
issn:
- 0034-4885
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Time-dependent density-functional theory for extended systems
type: journal_article
user_id: '458'
volume: 70
year: '2007'
...
---
_id: '18591'
abstract:
- lang: eng
text: Using density-functional theory, we investigate the stability of the half-metallic
ground state of magnetite under different strain conditions. The effects of volume
relaxation and internal degrees of freedom are fully taken into account. For hydrostatic
compression, planar strain in the (001) plane and uniaxial strain along the [001]
direction, we derive quantitative limits beyond which magnetite becomes metallic.
As a major new result, we identify the bond length between the octahedrally coordinated
iron atoms and their neighbouring oxygen atoms as the main characteristic parameter,
and we show that the transition occurs if external strain reduces this interatomic
distance from 2.06 Å in equilibrium to below a critical value of 1.99 Å. Based
on this criterion, we also argue that planar strain due to epitaxial growth does
not lead to a metallic state for magnetite films grown on (111)-oriented substrates.
article_number: '5'
article_type: original
author:
- first_name: Martin
full_name: Friák, Martin
last_name: Friák
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
citation:
ama: Friák M, Schindlmayr A, Scheffler M. Ab initio study of the half-metal to metal
transition in strained magnetite. New Journal of Physics. 2007;9(1). doi:10.1088/1367-2630/9/1/005
apa: Friák, M., Schindlmayr, A., & Scheffler, M. (2007). Ab initio study of
the half-metal to metal transition in strained magnetite. New Journal of Physics,
9(1). https://doi.org/10.1088/1367-2630/9/1/005
bibtex: '@article{Friák_Schindlmayr_Scheffler_2007, title={Ab initio study of the
half-metal to metal transition in strained magnetite}, volume={9}, DOI={10.1088/1367-2630/9/1/005},
number={15}, journal={New Journal of Physics}, publisher={IOP Publishing and Deutsche
Physikalische Gesellschaft}, author={Friák, Martin and Schindlmayr, Arno and Scheffler,
Matthias}, year={2007} }'
chicago: Friák, Martin, Arno Schindlmayr, and Matthias Scheffler. “Ab Initio Study
of the Half-Metal to Metal Transition in Strained Magnetite.” New Journal of
Physics 9, no. 1 (2007). https://doi.org/10.1088/1367-2630/9/1/005.
ieee: M. Friák, A. Schindlmayr, and M. Scheffler, “Ab initio study of the half-metal
to metal transition in strained magnetite,” New Journal of Physics, vol.
9, no. 1, 2007.
mla: Friák, Martin, et al. “Ab Initio Study of the Half-Metal to Metal Transition
in Strained Magnetite.” New Journal of Physics, vol. 9, no. 1, 5, IOP Publishing
and Deutsche Physikalische Gesellschaft, 2007, doi:10.1088/1367-2630/9/1/005.
short: M. Friák, A. Schindlmayr, M. Scheffler, New Journal of Physics 9 (2007).
date_created: 2020-08-28T16:34:37Z
date_updated: 2022-01-06T06:53:41Z
ddc:
- '530'
doi: 10.1088/1367-2630/9/1/005
extern: '1'
external_id:
isi:
- '000243590400002'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T16:40:11Z
date_updated: 2020-08-30T15:40:54Z
description: © 2007 IOP Publishing Ltd and Deutsche Physikalische Gesellschaft
file_id: '18592'
file_name: Friák_2007_New_J._Phys._9_005.pdf
file_size: 573804
relation: main_file
title: Ab initio study of the half-metal to metal transition in strained magnetite
file_date_updated: 2020-08-30T15:40:54Z
has_accepted_license: '1'
intvolume: ' 9'
isi: '1'
issue: '1'
language:
- iso: eng
oa: '1'
publication: New Journal of Physics
publication_identifier:
eissn:
- 1361-6633
issn:
- 0034-4885
publication_status: published
publisher: IOP Publishing and Deutsche Physikalische Gesellschaft
quality_controlled: '1'
status: public
title: Ab initio study of the half-metal to metal transition in strained magnetite
type: journal_article
user_id: '458'
volume: 9
year: '2007'
...
---
_id: '18593'
abstract:
- lang: eng
text: We present a quantitative parameter-free method for calculating defect states
and charge-transition levels of point defects in semiconductors. It combines the
strength of density-functional theory for ground-state total energies with quasiparticle
corrections to the excitation spectrum obtained from many-body perturbation theory.
The latter is implemented within the G0W0 approximation, in which the electronic
self-energy is constructed non-self-consistently from the Green’s function of
the underlying Kohn–Sham system. The method is general and applicable to arbitrary
bulk or surface defects. As an example we consider anion vacancies at the (110)
surfaces of III–V semiconductors. Relative to the Kohn–Sham eigenvalues in the
local-density approximation, the quasiparticle corrections open the fundamental
band gap and raise the position of defect states inside the gap. As a consequence,
the charge-transition levels are also pushed to higher energies, leading to close
agreement with the available experimental data.
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
citation:
ama: 'Schindlmayr A, Scheffler M. Quasiparticle calculations for point defects at
semiconductor surfaces. In: Drabold DA, Estreicher SK, eds. Theory of Defects
in Semiconductors. Vol 104. Topics in Applied Physics. Berlin, Heidelberg:
Springer; 2007:165-192. doi:10.1007/11690320_8'
apa: 'Schindlmayr, A., & Scheffler, M. (2007). Quasiparticle calculations for
point defects at semiconductor surfaces. In D. A. Drabold & S. K. Estreicher
(Eds.), Theory of Defects in Semiconductors (Vol. 104, pp. 165–192). Berlin,
Heidelberg: Springer. https://doi.org/10.1007/11690320_8'
bibtex: '@inbook{Schindlmayr_Scheffler_2007, place={Berlin, Heidelberg}, series={Topics
in Applied Physics}, title={Quasiparticle calculations for point defects at semiconductor
surfaces}, volume={104}, DOI={10.1007/11690320_8},
booktitle={Theory of Defects in Semiconductors}, publisher={Springer}, author={Schindlmayr,
Arno and Scheffler, Matthias}, editor={Drabold, David A. and Estreicher, Stefan
K.Editors}, year={2007}, pages={165–192}, collection={Topics in Applied Physics}
}'
chicago: 'Schindlmayr, Arno, and Matthias Scheffler. “Quasiparticle Calculations
for Point Defects at Semiconductor Surfaces.” In Theory of Defects in Semiconductors,
edited by David A. Drabold and Stefan K. Estreicher, 104:165–92. Topics in Applied
Physics. Berlin, Heidelberg: Springer, 2007. https://doi.org/10.1007/11690320_8.'
ieee: 'A. Schindlmayr and M. Scheffler, “Quasiparticle calculations for point defects
at semiconductor surfaces,” in Theory of Defects in Semiconductors, vol.
104, D. A. Drabold and S. K. Estreicher, Eds. Berlin, Heidelberg: Springer, 2007,
pp. 165–192.'
mla: Schindlmayr, Arno, and Matthias Scheffler. “Quasiparticle Calculations for
Point Defects at Semiconductor Surfaces.” Theory of Defects in Semiconductors,
edited by David A. Drabold and Stefan K. Estreicher, vol. 104, Springer, 2007,
pp. 165–92, doi:10.1007/11690320_8.
short: 'A. Schindlmayr, M. Scheffler, in: D.A. Drabold, S.K. Estreicher (Eds.),
Theory of Defects in Semiconductors, Springer, Berlin, Heidelberg, 2007, pp. 165–192.'
date_created: 2020-08-28T16:43:51Z
date_updated: 2022-01-06T06:53:41Z
ddc:
- '530'
doi: 10.1007/11690320_8
editor:
- first_name: David A.
full_name: Drabold, David A.
last_name: Drabold
- first_name: Stefan K.
full_name: Estreicher, Stefan K.
last_name: Estreicher
extern: '1'
external_id:
isi:
- '000241944900008'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T16:49:56Z
date_updated: 2020-08-30T15:42:34Z
description: © 2007 Springer-Verlag, Berlin, Heidelberg
file_id: '18594'
file_name: Schindlmayr-Scheffler2007_Chapter_QuasiparticleCalculationsForPo.pdf
file_size: 649066
relation: main_file
title: Quasiparticle calculations for point defects at semiconductor surfaces
file_date_updated: 2020-08-30T15:42:34Z
has_accepted_license: '1'
intvolume: ' 104'
isi: '1'
language:
- iso: eng
page: 165-192
place: Berlin, Heidelberg
publication: Theory of Defects in Semiconductors
publication_identifier:
eisbn:
- 978-3-540-33401-9
eissn:
- 1437-0859
isbn:
- 978-3-540-33400-2
issn:
- 0303-4216
publication_status: published
publisher: Springer
quality_controlled: '1'
series_title: Topics in Applied Physics
status: public
title: Quasiparticle calculations for point defects at semiconductor surfaces
type: book_chapter
user_id: '458'
volume: 104
year: '2007'
...
---
_id: '18595'
abstract:
- lang: eng
text: Excited-state calculations, notably for quasiparticle band structures, are
nowadays routinely performed within the GW approximation for the electronic self-energy.
Nevertheless, certain numerical approximations and simplifications are still employed
in practice to make the computations feasible. An important aspect for periodic
systems is the proper treatment of the singularity of the screened Coulomb interaction
in reciprocal space, which results from the slow 1/r decay in real space. This
must be done without introducing artificial interactions between the quasiparticles
and their periodic images in repeated cells, which occur when integrals of the
screened Coulomb interaction are discretised in reciprocal space. An adequate
treatment of both aspects is crucial for a numerically stable computation of the
self-energy. In this article we build on existing schemes for isotropic screening
and present an extension for anisotropic systems. We also show how the contributions
to the dielectric function arising from the non-local part of the pseudopotentials
can be computed efficiently. These improvements are crucial for obtaining a fast
convergence with respect to the number of points used for the Brillouin zone integration
and prove to be essential to make GW calculations for strongly anisotropic systems,
such as slabs or multilayers, efficient.
article_type: original
author:
- first_name: Christoph
full_name: Freysoldt, Christoph
last_name: Freysoldt
- first_name: Philipp
full_name: Eggert, Philipp
last_name: Eggert
- first_name: Patrick
full_name: Rinke, Patrick
last_name: Rinke
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Rex W.
full_name: Godby, Rex W.
last_name: Godby
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
citation:
ama: Freysoldt C, Eggert P, Rinke P, Schindlmayr A, Godby RW, Scheffler M. Dielectric
anisotropy in the GW space–time method. Computer Physics Communications.
2007;176(1):1-13. doi:10.1016/j.cpc.2006.07.018
apa: Freysoldt, C., Eggert, P., Rinke, P., Schindlmayr, A., Godby, R. W., &
Scheffler, M. (2007). Dielectric anisotropy in the GW space–time method. Computer
Physics Communications, 176(1), 1–13. https://doi.org/10.1016/j.cpc.2006.07.018
bibtex: '@article{Freysoldt_Eggert_Rinke_Schindlmayr_Godby_Scheffler_2007, title={Dielectric
anisotropy in the GW space–time method}, volume={176}, DOI={10.1016/j.cpc.2006.07.018},
number={1}, journal={Computer Physics Communications}, publisher={Elsevier}, author={Freysoldt,
Christoph and Eggert, Philipp and Rinke, Patrick and Schindlmayr, Arno and Godby,
Rex W. and Scheffler, Matthias}, year={2007}, pages={1–13} }'
chicago: 'Freysoldt, Christoph, Philipp Eggert, Patrick Rinke, Arno Schindlmayr,
Rex W. Godby, and Matthias Scheffler. “Dielectric Anisotropy in the GW Space–Time
Method.” Computer Physics Communications 176, no. 1 (2007): 1–13. https://doi.org/10.1016/j.cpc.2006.07.018.'
ieee: 'C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, R. W. Godby, and M. Scheffler,
“Dielectric anisotropy in the GW space–time method,” Computer Physics Communications,
vol. 176, no. 1, pp. 1–13, 2007, doi: 10.1016/j.cpc.2006.07.018.'
mla: Freysoldt, Christoph, et al. “Dielectric Anisotropy in the GW Space–Time Method.”
Computer Physics Communications, vol. 176, no. 1, Elsevier, 2007, pp. 1–13,
doi:10.1016/j.cpc.2006.07.018.
short: C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, R.W. Godby, M. Scheffler,
Computer Physics Communications 176 (2007) 1–13.
date_created: 2020-08-28T16:52:21Z
date_updated: 2022-11-11T06:50:39Z
ddc:
- '530'
doi: 10.1016/j.cpc.2006.07.018
extern: '1'
external_id:
arxiv:
- cond-mat/0608215
isi:
- '000243680100001'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T17:56:51Z
date_updated: 2020-08-30T15:35:32Z
description: © 2006 Elsevier B.V.
file_id: '18596'
file_name: CPC-176-1-2007.pdf
file_size: 267788
relation: main_file
title: Dielectric anisotropy in the GW space-time method
file_date_updated: 2020-08-30T15:35:32Z
has_accepted_license: '1'
intvolume: ' 176'
isi: '1'
issue: '1'
language:
- iso: eng
page: 1-13
publication: Computer Physics Communications
publication_identifier:
issn:
- 0010-4655
publication_status: published
publisher: Elsevier
quality_controlled: '1'
status: public
title: Dielectric anisotropy in the GW space–time method
type: journal_article
user_id: '458'
volume: 176
year: '2007'
...
---
_id: '18601'
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Friedrich C, Schindlmayr A. Many-body perturbation theory: The GW approximation.
In: Blügel S, Gompper G, Koch E, Müller-Krumbhaar H, Spatschek R, Winkler RG,
eds. Computational Condensed Matter Physics. Vol 32. Matter and Materials.
Jülich: Forschungszentrum Jülich; 2006:A5.1-A5.21.'
apa: 'Friedrich, C., & Schindlmayr, A. (2006). Many-body perturbation theory:
The GW approximation. In S. Blügel, G. Gompper, E. Koch, H. Müller-Krumbhaar,
R. Spatschek, & R. G. Winkler (Eds.), Computational Condensed Matter Physics
(Vol. 32, p. A5.1-A5.21). Jülich: Forschungszentrum Jülich.'
bibtex: '@inbook{Friedrich_Schindlmayr_2006, place={Jülich}, series={Matter and
Materials}, title={Many-body perturbation theory: The GW approximation}, volume={32},
booktitle={Computational Condensed Matter Physics}, publisher={Forschungszentrum
Jülich}, author={Friedrich, Christoph and Schindlmayr, Arno}, editor={Blügel,
Stefan and Gompper, Gerhard and Koch, Erik and Müller-Krumbhaar, Heiner and Spatschek,
Robert and Winkler, Roland G.Editors}, year={2006}, pages={A5.1-A5.21}, collection={Matter
and Materials} }'
chicago: 'Friedrich, Christoph, and Arno Schindlmayr. “Many-Body Perturbation Theory:
The GW Approximation.” In Computational Condensed Matter Physics, edited
by Stefan Blügel, Gerhard Gompper, Erik Koch, Heiner Müller-Krumbhaar, Robert
Spatschek, and Roland G. Winkler, 32:A5.1-A5.21. Matter and Materials. Jülich:
Forschungszentrum Jülich, 2006.'
ieee: 'C. Friedrich and A. Schindlmayr, “Many-body perturbation theory: The GW approximation,”
in Computational Condensed Matter Physics, vol. 32, S. Blügel, G. Gompper,
E. Koch, H. Müller-Krumbhaar, R. Spatschek, and R. G. Winkler, Eds. Jülich: Forschungszentrum
Jülich, 2006, p. A5.1-A5.21.'
mla: 'Friedrich, Christoph, and Arno Schindlmayr. “Many-Body Perturbation Theory:
The GW Approximation.” Computational Condensed Matter Physics, edited by
Stefan Blügel et al., vol. 32, Forschungszentrum Jülich, 2006, p. A5.1-A5.21.'
short: 'C. Friedrich, A. Schindlmayr, in: S. Blügel, G. Gompper, E. Koch, H. Müller-Krumbhaar,
R. Spatschek, R.G. Winkler (Eds.), Computational Condensed Matter Physics, Forschungszentrum
Jülich, Jülich, 2006, p. A5.1-A5.21.'
conference:
end_date: 2006-03-17
location: Jülich
name: 37th Spring School of the Institute of Solid State Research
start_date: 2006-03-06
date_created: 2020-08-28T18:18:37Z
date_updated: 2022-01-06T06:53:43Z
ddc:
- '530'
editor:
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
- first_name: Gerhard
full_name: Gompper, Gerhard
last_name: Gompper
- first_name: Erik
full_name: Koch, Erik
last_name: Koch
- first_name: Heiner
full_name: Müller-Krumbhaar, Heiner
last_name: Müller-Krumbhaar
- first_name: Robert
full_name: Spatschek, Robert
last_name: Spatschek
- first_name: Roland G.
full_name: Winkler, Roland G.
last_name: Winkler
extern: '1'
file:
- access_level: request
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T18:28:38Z
date_updated: 2022-01-06T06:53:43Z
description: © 2006 Forschungszentrum Jülich
file_id: '18605'
file_name: A05friedrich.pdf
file_size: 846166
relation: main_file
title: 'Many-body perturbation theory: The GW approximation'
file_date_updated: 2022-01-06T06:53:43Z
has_accepted_license: '1'
intvolume: ' 32'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: http://hdl.handle.net/2128/2396
oa: '1'
page: A5.1-A5.21
place: Jülich
publication: Computational Condensed Matter Physics
publication_identifier:
isbn:
- 3-89336-430-7
issn:
- 1433-5506
publication_status: published
publisher: Forschungszentrum Jülich
series_title: Matter and Materials
status: public
title: 'Many-body perturbation theory: The GW approximation'
type: book_chapter
user_id: '458'
volume: 32
year: '2006'
...
---
_id: '18603'
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Schindlmayr A. Time-dependent density-functional theory. In: Blügel S, Gompper
G, Koch E, Müller-Krumbhaar H, Spatschek R, Winkler RG, eds. Computational
Condensed Matter Physics. Vol 32. Matter and Materials. Jülich: Forschungszentrum
Jülich; 2006:A4.1-A4.19.'
apa: 'Schindlmayr, A. (2006). Time-dependent density-functional theory. In S. Blügel,
G. Gompper, E. Koch, H. Müller-Krumbhaar, R. Spatschek, & R. G. Winkler (Eds.),
Computational Condensed Matter Physics (Vol. 32, p. A4.1-A4.19). Jülich:
Forschungszentrum Jülich.'
bibtex: '@inbook{Schindlmayr_2006, place={Jülich}, series={Matter and Materials},
title={Time-dependent density-functional theory}, volume={32}, booktitle={Computational
Condensed Matter Physics}, publisher={Forschungszentrum Jülich}, author={Schindlmayr,
Arno}, editor={Blügel, Stefan and Gompper, Gerhard and Koch, Erik and Müller-Krumbhaar,
Heiner and Spatschek, Robert and Winkler, Roland G.Editors}, year={2006}, pages={A4.1-A4.19},
collection={Matter and Materials} }'
chicago: 'Schindlmayr, Arno. “Time-Dependent Density-Functional Theory.” In Computational
Condensed Matter Physics, edited by Stefan Blügel, Gerhard Gompper, Erik Koch,
Heiner Müller-Krumbhaar, Robert Spatschek, and Roland G. Winkler, 32:A4.1-A4.19.
Matter and Materials. Jülich: Forschungszentrum Jülich, 2006.'
ieee: 'A. Schindlmayr, “Time-dependent density-functional theory,” in Computational
Condensed Matter Physics, vol. 32, S. Blügel, G. Gompper, E. Koch, H. Müller-Krumbhaar,
R. Spatschek, and R. G. Winkler, Eds. Jülich: Forschungszentrum Jülich, 2006,
p. A4.1-A4.19.'
mla: Schindlmayr, Arno. “Time-Dependent Density-Functional Theory.” Computational
Condensed Matter Physics, edited by Stefan Blügel et al., vol. 32, Forschungszentrum
Jülich, 2006, p. A4.1-A4.19.
short: 'A. Schindlmayr, in: S. Blügel, G. Gompper, E. Koch, H. Müller-Krumbhaar,
R. Spatschek, R.G. Winkler (Eds.), Computational Condensed Matter Physics, Forschungszentrum
Jülich, Jülich, 2006, p. A4.1-A4.19.'
conference:
end_date: 2006-03-17
location: Jülich
name: 37th Spring School of the Institute of Solid State Research
start_date: 2006-03-06
date_created: 2020-08-28T18:27:40Z
date_updated: 2022-01-06T06:53:43Z
ddc:
- '530'
editor:
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
- first_name: Gerhard
full_name: Gompper, Gerhard
last_name: Gompper
- first_name: Erik
full_name: Koch, Erik
last_name: Koch
- first_name: Heiner
full_name: Müller-Krumbhaar, Heiner
last_name: Müller-Krumbhaar
- first_name: Robert
full_name: Spatschek, Robert
last_name: Spatschek
- first_name: Roland G.
full_name: Winkler, Roland G.
last_name: Winkler
extern: '1'
file:
- access_level: request
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T18:27:04Z
date_updated: 2022-01-06T06:53:43Z
description: © 2006 Forschungszentrum Jülich
file_id: '18604'
file_name: A04schindlmayr.pdf
file_size: 492168
relation: main_file
title: Time-dependent density-functional theory
file_date_updated: 2022-01-06T06:53:43Z
has_accepted_license: '1'
intvolume: ' 32'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: http://hdl.handle.net/2128/2396
oa: '1'
page: A4.1-A4.19
place: Jülich
publication: Computational Condensed Matter Physics
publication_identifier:
isbn:
- 3-89336-430-7
issn:
- 1433-5506
publication_status: published
publisher: Forschungszentrum Jülich
series_title: Matter and Materials
status: public
title: Time-dependent density-functional theory
type: book_chapter
user_id: '458'
volume: 32
year: '2006'
...
---
_id: '18606'
abstract:
- lang: eng
text: In this lecture we present many-body perturbation theory as a method to determine
quasiparticle excitations in solids, especially electronic band structures, accurately
from first principles. The main ingredient is the electronic self-energy that,
in principle, contains all many-body exchange and correlation effects beyond the
Hartree potential. As its exact mathematical expression is unknown, approximations
must be used in practical calculations. The approximation is obtained using a
systematic algebraic approach on the basis of Green function techniques. It constitutes
an expansion of the self-energy up to linear order in the screened Coulomb potential,
which describes the interaction between the quasiparticles and includes dynamic
screening through the creation of exchange-correlation holes around the bare particles.
The implementation of the approximation relies on a perturbative treatment starting
from density functional theory. Besides a detailed mathematical discussion we
focus on the underlying physical concepts and show some illustrative applications.
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Friedrich C, Schindlmayr A. Many-body perturbation theory: The GW approximation.
In: Grotendorst J, Blügel S, Marx D, eds. Computational Nanoscience: Do It
Yourself!. Vol 31. NIC Series. Jülich: John von Neumann Institute for Computing;
2006:335-355.'
apa: 'Friedrich, C., & Schindlmayr, A. (2006). Many-body perturbation theory:
The GW approximation. In J. Grotendorst, S. Blügel, & D. Marx (Eds.), Computational
Nanoscience: Do It Yourself! (Vol. 31, pp. 335–355). Jülich: John von Neumann
Institute for Computing.'
bibtex: '@inbook{Friedrich_Schindlmayr_2006, place={Jülich}, series={NIC Series},
title={Many-body perturbation theory: The GW approximation}, volume={31}, booktitle={Computational
Nanoscience: Do It Yourself!}, publisher={John von Neumann Institute for Computing},
author={Friedrich, Christoph and Schindlmayr, Arno}, editor={Grotendorst, Johannes
and Blügel, Stefan and Marx, DominikEditors}, year={2006}, pages={335–355}, collection={NIC
Series} }'
chicago: 'Friedrich, Christoph, and Arno Schindlmayr. “Many-Body Perturbation Theory:
The GW Approximation.” In Computational Nanoscience: Do It Yourself!, edited
by Johannes Grotendorst, Stefan Blügel, and Dominik Marx, 31:335–55. NIC Series.
Jülich: John von Neumann Institute for Computing, 2006.'
ieee: 'C. Friedrich and A. Schindlmayr, “Many-body perturbation theory: The GW approximation,”
in Computational Nanoscience: Do It Yourself!, vol. 31, J. Grotendorst,
S. Blügel, and D. Marx, Eds. Jülich: John von Neumann Institute for Computing,
2006, pp. 335–355.'
mla: 'Friedrich, Christoph, and Arno Schindlmayr. “Many-Body Perturbation Theory:
The GW Approximation.” Computational Nanoscience: Do It Yourself!, edited
by Johannes Grotendorst et al., vol. 31, John von Neumann Institute for Computing,
2006, pp. 335–55.'
short: 'C. Friedrich, A. Schindlmayr, in: J. Grotendorst, S. Blügel, D. Marx (Eds.),
Computational Nanoscience: Do It Yourself!, John von Neumann Institute for Computing,
Jülich, 2006, pp. 335–355.'
conference:
end_date: 2006-02-22
location: Jülich
name: NIC Winter School
start_date: 2006-02-14
date_created: 2020-08-28T18:43:18Z
date_updated: 2022-01-06T06:53:43Z
ddc:
- '530'
editor:
- first_name: Johannes
full_name: Grotendorst, Johannes
last_name: Grotendorst
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
- first_name: Dominik
full_name: Marx, Dominik
last_name: Marx
extern: '1'
file:
- access_level: request
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T18:38:38Z
date_updated: 2022-01-06T06:53:43Z
description: © 2006 John von Neumann Institute for Computing
file_id: '18607'
file_name: NIC-GW.pdf
file_size: 317126
relation: main_file
title: 'Many-body perturbation theory: The GW approximation'
file_date_updated: 2022-01-06T06:53:43Z
has_accepted_license: '1'
intvolume: ' 31'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: http://hdl.handle.net/2128/4778
oa: '1'
page: 335-355
place: Jülich
publication: 'Computational Nanoscience: Do It Yourself!'
publication_identifier:
isbn:
- 3-00-017350-1
publication_status: published
publisher: John von Neumann Institute for Computing
series_title: NIC Series
status: public
title: 'Many-body perturbation theory: The GW approximation'
type: book_chapter
user_id: '458'
volume: 31
year: '2006'
...
---
_id: '18597'
abstract:
- lang: eng
text: We propose a new method for calculating optical defect levels and thermodynamic
charge-transition levels of point defects in semiconductors, which includes quasiparticle
corrections to the Kohn-Sham eigenvalues of density-functional theory. Its applicability
is demonstrated for anion vacancies at the (110) surfaces of III–V semiconductors.
We find the (+/0) charge-transition level to be 0.49 eV above the surface valence-band
maximum for GaAs(110) and 0.82 eV for InP(110). The results show a clear improvement
over the local-density approximation and agree closely with an experimental analysis.
article_number: '226401'
article_type: original
author:
- first_name: Magnus
full_name: Hedström, Magnus
last_name: Hedström
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Günther
full_name: Schwarz, Günther
last_name: Schwarz
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
citation:
ama: Hedström M, Schindlmayr A, Schwarz G, Scheffler M. Quasiparticle corrections
to the electronic properties of anion vacancies at GaAs(110) and InP(110). Physical
Review Letters. 2006;97(22). doi:10.1103/PhysRevLett.97.226401
apa: Hedström, M., Schindlmayr, A., Schwarz, G., & Scheffler, M. (2006). Quasiparticle
corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110).
Physical Review Letters, 97(22), Article 226401. https://doi.org/10.1103/PhysRevLett.97.226401
bibtex: '@article{Hedström_Schindlmayr_Schwarz_Scheffler_2006, title={Quasiparticle
corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110)},
volume={97}, DOI={10.1103/PhysRevLett.97.226401},
number={22226401}, journal={Physical Review Letters}, publisher={American Physical
Society}, author={Hedström, Magnus and Schindlmayr, Arno and Schwarz, Günther
and Scheffler, Matthias}, year={2006} }'
chicago: Hedström, Magnus, Arno Schindlmayr, Günther Schwarz, and Matthias Scheffler.
“Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at
GaAs(110) and InP(110).” Physical Review Letters 97, no. 22 (2006). https://doi.org/10.1103/PhysRevLett.97.226401.
ieee: 'M. Hedström, A. Schindlmayr, G. Schwarz, and M. Scheffler, “Quasiparticle
corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110),”
Physical Review Letters, vol. 97, no. 22, Art. no. 226401, 2006, doi: 10.1103/PhysRevLett.97.226401.'
mla: Hedström, Magnus, et al. “Quasiparticle Corrections to the Electronic Properties
of Anion Vacancies at GaAs(110) and InP(110).” Physical Review Letters,
vol. 97, no. 22, 226401, American Physical Society, 2006, doi:10.1103/PhysRevLett.97.226401.
short: M. Hedström, A. Schindlmayr, G. Schwarz, M. Scheffler, Physical Review Letters
97 (2006).
date_created: 2020-08-28T18:02:16Z
date_updated: 2022-11-11T06:49:23Z
ddc:
- '530'
doi: 10.1103/PhysRevLett.97.226401
extern: '1'
external_id:
arxiv:
- cond-mat/0611639
isi:
- '000242538700040'
pmid:
- '17155819'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T18:04:00Z
date_updated: 2020-08-30T15:54:01Z
description: Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)
file_id: '18598'
file_name: PhysRevLett.97.226401.pdf
file_size: 122754
relation: main_file
title: Quasiparticle corrections to the electronic properties of anion vacancies
at GaAs(110) and InP(110)
file_date_updated: 2020-08-30T15:54:01Z
has_accepted_license: '1'
intvolume: ' 97'
isi: '1'
issue: '22'
language:
- iso: eng
oa: '1'
pmid: '1'
publication: Physical Review Letters
publication_identifier:
eissn:
- 1079-7114
issn:
- 0031-9007
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Quasiparticle corrections to the electronic properties of anion vacancies at
GaAs(110) and InP(110)
type: journal_article
user_id: '458'
volume: 97
year: '2006'
...
---
_id: '18599'
abstract:
- lang: eng
text: This paper investigates the influence of the basis set on the GW self-energy
correction in the full-potential linearized augmented-plane-wave (LAPW) approach
and similar linearized all-electron methods. A systematic improvement is achieved
by including local orbitals that are defined as second and higher energy derivatives
of solutions to the radial scalar-relativistic Dirac equation and thus constitute
a natural extension of the LAPW basis set. Within this approach linearization
errors can be eliminated, and the basis set becomes complete. While the exchange
contribution to the self-energy is little affected by the increased basis-set
flexibility, the correlation contribution benefits from the better description
of the unoccupied states, as do the quasiparticle energies. The resulting band
gaps remain relatively unaffected, however; for Si we find an increase of 0.03
eV.
article_number: '045104'
article_type: original
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
- first_name: Takao
full_name: Kotani, Takao
last_name: Kotani
citation:
ama: Friedrich C, Schindlmayr A, Blügel S, Kotani T. Elimination of the linearization
error in GW calculations based on the linearized augmented-plane-wave method.
Physical Review B. 2006;74(4). doi:10.1103/physrevb.74.045104
apa: Friedrich, C., Schindlmayr, A., Blügel, S., & Kotani, T. (2006). Elimination
of the linearization error in GW calculations based on the linearized augmented-plane-wave
method. Physical Review B, 74(4), Article 045104. https://doi.org/10.1103/physrevb.74.045104
bibtex: '@article{Friedrich_Schindlmayr_Blügel_Kotani_2006, title={Elimination of
the linearization error in GW calculations based on the linearized augmented-plane-wave
method}, volume={74}, DOI={10.1103/physrevb.74.045104},
number={4045104}, journal={Physical Review B}, author={Friedrich, Christoph and
Schindlmayr, Arno and Blügel, Stefan and Kotani, Takao}, year={2006} }'
chicago: Friedrich, Christoph, Arno Schindlmayr, Stefan Blügel, and Takao Kotani.
“Elimination of the Linearization Error in GW Calculations Based on the Linearized
Augmented-Plane-Wave Method.” Physical Review B 74, no. 4 (2006). https://doi.org/10.1103/physrevb.74.045104.
ieee: 'C. Friedrich, A. Schindlmayr, S. Blügel, and T. Kotani, “Elimination of the
linearization error in GW calculations based on the linearized augmented-plane-wave
method,” Physical Review B, vol. 74, no. 4, Art. no. 045104, 2006, doi:
10.1103/physrevb.74.045104.'
mla: Friedrich, Christoph, et al. “Elimination of the Linearization Error in GW
Calculations Based on the Linearized Augmented-Plane-Wave Method.” Physical
Review B, vol. 74, no. 4, 045104, 2006, doi:10.1103/physrevb.74.045104.
short: C. Friedrich, A. Schindlmayr, S. Blügel, T. Kotani, Physical Review B 74
(2006).
date_created: 2020-08-28T18:05:34Z
date_updated: 2022-11-11T06:51:40Z
ddc:
- '530'
doi: 10.1103/physrevb.74.045104
extern: '1'
external_id:
arxiv:
- cond-mat/0606605
isi:
- '000239426800021'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T18:07:06Z
date_updated: 2020-08-30T15:43:33Z
description: © 2006 American Physical Society
file_id: '18600'
file_name: PhysRevB.74.045104.pdf
file_size: 163641
relation: main_file
title: Elimination of the linearization error in GW calculations based on the linearized
augmented-plane-wave method
file_date_updated: 2020-08-30T15:43:33Z
has_accepted_license: '1'
intvolume: ' 74'
isi: '1'
issue: '4'
language:
- iso: eng
oa: '1'
publication: Physical Review B
publication_identifier:
eissn:
- 1550-235X
issn:
- 1098-0121
publication_status: published
quality_controlled: '1'
status: public
title: Elimination of the linearization error in GW calculations based on the linearized
augmented-plane-wave method
type: journal_article
user_id: '458'
volume: 74
year: '2006'
...