---
_id: '18476'
abstract:
- lang: eng
text: We investigate the band dispersion and relevant electronic properties of rubrene
single crystals within the GW approximation. Due to the self-energy correction,
the dispersion of the highest occupied molecular orbital (HOMO) band increases
by 0.10 eV compared to the dispersion of the Kohn-Sham eigenvalues within the
generalized gradient approximation, and the effective hole mass consequently decreases.
The resulting value of 0.90 times the electron rest mass along the Γ-Y direction
in the Brillouin zone is closer to experimental measurements than that obtained
from density-functional theory. The enhanced bandwidth is explained in terms of
the intermolecular hybridization of the HOMO(Y) wave function along the stacking
direction of the molecules. Overall, our results support the bandlike interpretation
of charge-carrier transport in rubrene.
article_number: '115438'
article_type: original
author:
- first_name: Susumu
full_name: Yanagisawa, Susumu
last_name: Yanagisawa
- first_name: Yoshitada
full_name: Morikawa, Yoshitada
last_name: Morikawa
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Yanagisawa S, Morikawa Y, Schindlmayr A. HOMO band dispersion of crystalline
rubrene: Effects of self-energy corrections within the GW approximation. Physical
Review B. 2013;88(11). doi:10.1103/PhysRevB.88.115438'
apa: 'Yanagisawa, S., Morikawa, Y., & Schindlmayr, A. (2013). HOMO band dispersion
of crystalline rubrene: Effects of self-energy corrections within the GW approximation.
Physical Review B, 88(11), Article 115438. https://doi.org/10.1103/PhysRevB.88.115438'
bibtex: '@article{Yanagisawa_Morikawa_Schindlmayr_2013, title={HOMO band dispersion
of crystalline rubrene: Effects of self-energy corrections within the GW approximation},
volume={88}, DOI={10.1103/PhysRevB.88.115438},
number={11115438}, journal={Physical Review B}, publisher={American Physical Society},
author={Yanagisawa, Susumu and Morikawa, Yoshitada and Schindlmayr, Arno}, year={2013}
}'
chicago: 'Yanagisawa, Susumu, Yoshitada Morikawa, and Arno Schindlmayr. “HOMO Band
Dispersion of Crystalline Rubrene: Effects of Self-Energy Corrections within the
GW Approximation.” Physical Review B 88, no. 11 (2013). https://doi.org/10.1103/PhysRevB.88.115438.'
ieee: 'S. Yanagisawa, Y. Morikawa, and A. Schindlmayr, “HOMO band dispersion of
crystalline rubrene: Effects of self-energy corrections within the GW approximation,”
Physical Review B, vol. 88, no. 11, Art. no. 115438, 2013, doi: 10.1103/PhysRevB.88.115438.'
mla: 'Yanagisawa, Susumu, et al. “HOMO Band Dispersion of Crystalline Rubrene: Effects
of Self-Energy Corrections within the GW Approximation.” Physical Review B,
vol. 88, no. 11, 115438, American Physical Society, 2013, doi:10.1103/PhysRevB.88.115438.'
short: S. Yanagisawa, Y. Morikawa, A. Schindlmayr, Physical Review B 88 (2013).
date_created: 2020-08-27T21:59:44Z
date_updated: 2025-12-16T08:08:02Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1103/PhysRevB.88.115438
external_id:
isi:
- '000325175600010'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-27T22:01:50Z
date_updated: 2020-08-30T14:58:43Z
description: © 2013 American Physical Society
file_id: '18477'
file_name: PhysRevB.88.115438.pdf
file_size: 4438475
relation: main_file
title: 'HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections
within the GW approximation'
file_date_updated: 2020-08-30T14:58:43Z
has_accepted_license: '1'
intvolume: ' 88'
isi: '1'
issue: '11'
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: 'HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections
within the GW approximation'
type: journal_article
user_id: '16199'
volume: 88
year: '2013'
...
---
_id: '18479'
abstract:
- lang: eng
text: The GW approximation for the electronic self-energy is an important tool for
the quantitative prediction of excited states in solids, but its mathematical
exploration is hampered by the fact that it must, in general, be evaluated numerically
even for very simple systems. In this paper I describe a nontrivial model consisting
of two electrons on the surface of a sphere, interacting with the normal long-range
Coulomb potential, and show that the GW self-energy, in the absence of self-consistency,
can in fact be derived completely analytically in this case. The resulting expression
is subsequently used to analyze the convergence of the energy gap between the
highest occupied and the lowest unoccupied quasiparticle orbital with respect
to the total number of states included in the spectral summations. The asymptotic
formula for the truncation error obtained in this way, whose dominant contribution
is proportional to the cutoff energy to the power −3/2, may be adapted to extrapolate
energy gaps in other systems.
article_number: '075104'
article_type: original
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Schindlmayr A. Analytic evaluation of the electronic self-energy in the GW
approximation for two electrons on a sphere. Physical Review B. 2013;87(7).
doi:10.1103/PhysRevB.87.075104
apa: Schindlmayr, A. (2013). Analytic evaluation of the electronic self-energy in
the GW approximation for two electrons on a sphere. Physical Review B,
87(7), Article 075104. https://doi.org/10.1103/PhysRevB.87.075104
bibtex: '@article{Schindlmayr_2013, title={Analytic evaluation of the electronic
self-energy in the GW approximation for two electrons on a sphere}, volume={87},
DOI={10.1103/PhysRevB.87.075104},
number={7075104}, journal={Physical Review B}, publisher={American Physical Society},
author={Schindlmayr, Arno}, year={2013} }'
chicago: Schindlmayr, Arno. “Analytic Evaluation of the Electronic Self-Energy in
the GW Approximation for Two Electrons on a Sphere.” Physical Review B
87, no. 7 (2013). https://doi.org/10.1103/PhysRevB.87.075104.
ieee: 'A. Schindlmayr, “Analytic evaluation of the electronic self-energy in the
GW approximation for two electrons on a sphere,” Physical Review B, vol.
87, no. 7, Art. no. 075104, 2013, doi: 10.1103/PhysRevB.87.075104.'
mla: Schindlmayr, Arno. “Analytic Evaluation of the Electronic Self-Energy in the
GW Approximation for Two Electrons on a Sphere.” Physical Review B, vol.
87, no. 7, 075104, American Physical Society, 2013, doi:10.1103/PhysRevB.87.075104.
short: A. Schindlmayr, Physical Review B 87 (2013).
date_created: 2020-08-27T22:09:04Z
date_updated: 2025-12-16T11:08:31Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1103/PhysRevB.87.075104
external_id:
arxiv:
- '1302.6368'
isi:
- '000314682500002'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T10:01:56Z
date_updated: 2020-08-30T14:54:49Z
description: © 2013 American Physical Society
file_id: '18541'
file_name: PhysRevB.87.075104.pdf
file_size: 229196
relation: main_file
title: Analytic evaluation of the electronic self-energy in the GW approximation
for two electrons on a sphere
file_date_updated: 2020-08-30T14:54:49Z
has_accepted_license: '1'
intvolume: ' 87'
isi: '1'
issue: '7'
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: Analytic evaluation of the electronic self-energy in the GW approximation for
two electrons on a sphere
type: journal_article
user_id: '16199'
volume: 87
year: '2013'
...
---
_id: '18542'
abstract:
- lang: eng
text: 'We present recent advances in numerical implementations of hybrid functionals
and the GW approximation within the full-potential linearized augmented-plane-wave
(FLAPW) method. The former is an approximation for the exchange–correlation contribution
to the total energy functional in density-functional theory, and the latter is
an approximation for the electronic self-energy in the framework of many-body
perturbation theory. All implementations employ the mixed product basis, which
has evolved into a versatile basis for the products of wave functions, describing
the incoming and outgoing states of an electron that is scattered by interacting
with another electron. It can thus be used for representing the nonlocal potential
in hybrid functionals as well as the screened interaction and related quantities
in GW calculations. In particular, the six-dimensional space integrals of the
Hamiltonian exchange matrix elements (and exchange self-energy) decompose into
sums over vector–matrix–vector products, which can be evaluated easily. The correlation
part of the GW self-energy, which contains a time or frequency dependence, is
calculated on the imaginary frequency axis with a subsequent analytic continuation
to the real axis or, alternatively, by a direct frequency convolution of the Green
function G and the dynamically screened Coulomb interaction W along a contour
integration path that avoids the poles of the Green function. Hybrid-functional
and GW calculations are notoriously computationally expensive. We present a number
of tricks that reduce the computational cost considerably, including the use of
spatial and time-reversal symmetries, modifications of the mixed product basis
with the aim to optimize it for the correlation self-energy and another modification
that makes the Coulomb matrix sparse, analytic expansions of the interaction potentials
around the point of divergence at k=0, and a nested density and density-matrix
convergence scheme for hybrid-functional calculations. We show CPU timings for
prototype semiconductors and illustrative results for GdN and ZnO. '
article_number: '293201'
article_type: review
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Markus
full_name: Betzinger, Markus
last_name: Betzinger
- first_name: Martin
full_name: Schlipf, Martin
last_name: Schlipf
- 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, Betzinger M, Schlipf M, Blügel S, Schindlmayr A. Hybrid functionals
and GW approximation in the FLAPW method. Journal of Physics: Condensed Matter.
2012;24(29). doi:10.1088/0953-8984/24/29/293201'
apa: 'Friedrich, C., Betzinger, M., Schlipf, M., Blügel, S., & Schindlmayr,
A. (2012). Hybrid functionals and GW approximation in the FLAPW method. Journal
of Physics: Condensed Matter, 24(29), Article 293201. https://doi.org/10.1088/0953-8984/24/29/293201'
bibtex: '@article{Friedrich_Betzinger_Schlipf_Blügel_Schindlmayr_2012, title={Hybrid
functionals and GW approximation in the FLAPW method}, volume={24}, DOI={10.1088/0953-8984/24/29/293201},
number={29293201}, journal={Journal of Physics: Condensed Matter}, publisher={IOP
Publishing}, author={Friedrich, Christoph and Betzinger, Markus and Schlipf, Martin
and Blügel, Stefan and Schindlmayr, Arno}, year={2012} }'
chicago: 'Friedrich, Christoph, Markus Betzinger, Martin Schlipf, Stefan Blügel,
and Arno Schindlmayr. “Hybrid Functionals and GW Approximation in the FLAPW Method.”
Journal of Physics: Condensed Matter 24, no. 29 (2012). https://doi.org/10.1088/0953-8984/24/29/293201.'
ieee: 'C. Friedrich, M. Betzinger, M. Schlipf, S. Blügel, and A. Schindlmayr, “Hybrid
functionals and GW approximation in the FLAPW method,” Journal of Physics:
Condensed Matter, vol. 24, no. 29, Art. no. 293201, 2012, doi: 10.1088/0953-8984/24/29/293201.'
mla: 'Friedrich, Christoph, et al. “Hybrid Functionals and GW Approximation in the
FLAPW Method.” Journal of Physics: Condensed Matter, vol. 24, no. 29, 293201,
IOP Publishing, 2012, doi:10.1088/0953-8984/24/29/293201.'
short: 'C. Friedrich, M. Betzinger, M. Schlipf, S. Blügel, A. Schindlmayr, Journal
of Physics: Condensed Matter 24 (2012).'
date_created: 2020-08-28T10:14:44Z
date_updated: 2025-12-16T08:09:33Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1088/0953-8984/24/29/293201
external_id:
isi:
- '000306270700001'
pmid:
- '22773268'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:30:29Z
date_updated: 2020-08-30T15:00:14Z
description: © 2012 IOP Publishing Ltd
file_id: '18580'
file_name: Friedrich_2012_J._Phys. _Condens._Matter_24_293201.pdf
file_size: 1059896
relation: main_file
title: Hybrid functionals and GW approximation in the FLAPW method
file_date_updated: 2020-08-30T15:00:14Z
has_accepted_license: '1'
intvolume: ' 24'
isi: '1'
issue: '29'
language:
- iso: eng
pmid: '1'
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
eissn:
- 1361-648X
issn:
- 0953-8984
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Hybrid functionals and GW approximation in the FLAPW method
type: journal_article
user_id: '16199'
volume: 24
year: '2012'
...
---
_id: '4048'
abstract:
- lang: eng
text: We present an ab-initio method for calculating nonlinear and nonlocal optical
effects in metallic slabs with sub-wavelength thickness. We find a strong localization
of the second-harmonic current at the metal-vacuum interface.
article_number: JTuI59
author:
- first_name: Mathias
full_name: Wand, Mathias
last_name: Wand
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Torsten
full_name: Meier, Torsten
id: '344'
last_name: Meier
orcid: 0000-0001-8864-2072
- first_name: Jens
full_name: Förstner, Jens
id: '158'
last_name: Förstner
orcid: 0000-0001-7059-9862
citation:
ama: "Wand M, Schindlmayr A, Meier T, Förstner J. Theoretical approach to the ultrafast
nonlinear optical response of metal slabs. In: CLEO:2011 - Laser Applications
to Photonic Applications\t. OSA Technical Digest. Optical Society of America;
2011. doi:10.1364/CLEO_AT.2011.JTuI59"
apa: "Wand, M., Schindlmayr, A., Meier, T., & Förstner, J. (2011). Theoretical
approach to the ultrafast nonlinear optical response of metal slabs. CLEO:2011
- Laser Applications to Photonic Applications\t, Article JTuI59. Conference
on Lasers and Electro-Optics 2011, Baltimore, Maryland, United States. https://doi.org/10.1364/CLEO_AT.2011.JTuI59"
bibtex: "@inproceedings{Wand_Schindlmayr_Meier_Förstner_2011, series={OSA Technical
Digest}, title={Theoretical approach to the ultrafast nonlinear optical response
of metal slabs}, DOI={10.1364/CLEO_AT.2011.JTuI59},
number={JTuI59}, booktitle={CLEO:2011 - Laser Applications to Photonic Applications\t},
publisher={Optical Society of America}, author={Wand, Mathias and Schindlmayr,
Arno and Meier, Torsten and Förstner, Jens}, year={2011}, collection={OSA Technical
Digest} }"
chicago: "Wand, Mathias, Arno Schindlmayr, Torsten Meier, and Jens Förstner. “Theoretical
Approach to the Ultrafast Nonlinear Optical Response of Metal Slabs.” In CLEO:2011
- Laser Applications to Photonic Applications\t. OSA Technical Digest. Optical
Society of America, 2011. https://doi.org/10.1364/CLEO_AT.2011.JTuI59."
ieee: 'M. Wand, A. Schindlmayr, T. Meier, and J. Förstner, “Theoretical approach
to the ultrafast nonlinear optical response of metal slabs,” presented at the
Conference on Lasers and Electro-Optics 2011, Baltimore, Maryland, United States,
2011, doi: 10.1364/CLEO_AT.2011.JTuI59.'
mla: "Wand, Mathias, et al. “Theoretical Approach to the Ultrafast Nonlinear Optical
Response of Metal Slabs.” CLEO:2011 - Laser Applications to Photonic Applications\t,
JTuI59, Optical Society of America, 2011, doi:10.1364/CLEO_AT.2011.JTuI59."
short: "M. Wand, A. Schindlmayr, T. Meier, J. Förstner, in: CLEO:2011 - Laser Applications
to Photonic Applications\t, Optical Society of America, 2011."
conference:
end_date: 2011-05-06
location: Baltimore, Maryland, United States
name: Conference on Lasers and Electro-Optics 2011
start_date: 2011-05-01
date_created: 2018-08-22T10:35:41Z
date_updated: 2023-04-20T14:55:23Z
ddc:
- '530'
department:
- _id: '293'
- _id: '296'
- _id: '230'
- _id: '15'
- _id: '170'
- _id: '35'
doi: 10.1364/CLEO_AT.2011.JTuI59
external_id:
isi:
- '000295612403066'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T15:51:37Z
date_updated: 2020-08-30T15:02:29Z
description: © 2011 Optical Society of America
file_id: '18587'
file_name: 05951090.pdf
file_size: 135730
relation: main_file
title: Theoretical approach to the ultrafast nonlinear optical response of metal
slabs
file_date_updated: 2020-08-30T15:02:29Z
has_accepted_license: '1'
isi: '1'
keyword:
- tet_topic_shg
language:
- iso: eng
publication: "CLEO:2011 - Laser Applications to Photonic Applications\t"
publication_identifier:
eisbn:
- 978-1-55752-911-4
isbn:
- 978-1-4577-1223-4
issn:
- 2160-8989
publication_status: published
publisher: Optical Society of America
series_title: OSA Technical Digest
status: public
title: Theoretical approach to the ultrafast nonlinear optical response of metal slabs
type: conference
user_id: '16199'
year: '2011'
...
---
_id: '4091'
abstract:
- lang: eng
text: 'We present a nonequilibrium ab initio method for calculating nonlinear and
nonlocal optical effects in metallic slabs with a thickness of several nanometers.
The numerical analysis is based on the full solution of the time‐dependent Kohn–Sham
equations for a jellium system and allows to study the optical response of metal
electrons subject to arbitrarily shaped intense light pulses. We find a strong
localization of the generated second‐harmonic current in the surface regions of
the slabs. '
article_type: original
author:
- first_name: Mathias
full_name: Wand, Mathias
last_name: Wand
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Torsten
full_name: Meier, Torsten
id: '344'
last_name: Meier
orcid: 0000-0001-8864-2072
- first_name: Jens
full_name: Förstner, Jens
id: '158'
last_name: Förstner
orcid: 0000-0001-7059-9862
citation:
ama: Wand M, Schindlmayr A, Meier T, Förstner J. Simulation of the ultrafast nonlinear
optical response of metal slabs. Physica Status Solidi B. 2011;248(4):887-891.
doi:10.1002/pssb.201001219
apa: Wand, M., Schindlmayr, A., Meier, T., & Förstner, J. (2011). Simulation
of the ultrafast nonlinear optical response of metal slabs. Physica Status
Solidi B, 248(4), 887–891. https://doi.org/10.1002/pssb.201001219
bibtex: '@article{Wand_Schindlmayr_Meier_Förstner_2011, title={Simulation of the
ultrafast nonlinear optical response of metal slabs}, volume={248}, DOI={10.1002/pssb.201001219},
number={4}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Wand,
Mathias and Schindlmayr, Arno and Meier, Torsten and Förstner, Jens}, year={2011},
pages={887–891} }'
chicago: 'Wand, Mathias, Arno Schindlmayr, Torsten Meier, and Jens Förstner. “Simulation
of the Ultrafast Nonlinear Optical Response of Metal Slabs.” Physica Status
Solidi B 248, no. 4 (2011): 887–91. https://doi.org/10.1002/pssb.201001219.'
ieee: 'M. Wand, A. Schindlmayr, T. Meier, and J. Förstner, “Simulation of the ultrafast
nonlinear optical response of metal slabs,” Physica Status Solidi B, vol.
248, no. 4, pp. 887–891, 2011, doi: 10.1002/pssb.201001219.'
mla: Wand, Mathias, et al. “Simulation of the Ultrafast Nonlinear Optical Response
of Metal Slabs.” Physica Status Solidi B, vol. 248, no. 4, Wiley-VCH, 2011,
pp. 887–91, doi:10.1002/pssb.201001219.
short: M. Wand, A. Schindlmayr, T. Meier, J. Förstner, Physica Status Solidi B 248
(2011) 887–891.
date_created: 2018-08-23T09:53:38Z
date_updated: 2025-12-16T11:26:04Z
ddc:
- '530'
department:
- _id: '293'
- _id: '230'
- _id: '296'
- _id: '15'
- _id: '170'
- _id: '35'
- _id: '34'
- _id: '61'
doi: 10.1002/pssb.201001219
external_id:
isi:
- '000288856300020'
file:
- access_level: closed
content_type: application/pdf
creator: hclaudia
date_created: 2018-08-23T09:55:13Z
date_updated: 2020-08-30T15:01:30Z
description: © 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
file_id: '4092'
file_name: 2011 Wand,Schindlmayr,Meier,Förstner_Simulation of the ultrafast nonlinear
optical response of metal slabs.pdf
file_size: 739579
relation: main_file
title: Simulation of the ultrafast optical response of metal slabs
file_date_updated: 2020-08-30T15:01:30Z
has_accepted_license: '1'
intvolume: ' 248'
isi: '1'
issue: '4'
keyword:
- tet_topic_shg
language:
- iso: eng
page: 887-891
publication: Physica Status Solidi B
publication_identifier:
eissn:
- 1521-3951
issn:
- 0370-1972
publication_status: published
publisher: Wiley-VCH
quality_controlled: '1'
status: public
title: Simulation of the ultrafast nonlinear optical response of metal slabs
type: journal_article
user_id: '16199'
volume: 248
year: '2011'
...
---
_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'
...