---
_id: '13525'
abstract:
- lang: eng
text: The frequency-dependent dielectric function and the second-order polarizability
tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations
are based on the electronic structure obtained from density-functional theory.
The subsequent application of the GW approximation to account for quasiparticle
effects and the solution of the Bethe-Salpeter equation for the stoichiometric
material yield a dielectric function that slightly overestimates the absorption
onset and the oscillator strength in comparison with experimental measurements.
Calculations at the level of the independent-particle approximation indicate that
these deficiencies are, at least, partially related to the neglect of intrinsic
defects typical for the congruent material. The second-order polarizability calculated
within the independent-particle approximation predicts strong nonlinear coefficients
for photon energies above 1.5 eV. The comparison with measured data suggests that
the inclusion of self-energy effects in the nonlinear optical response leads to
a better agreement with experiments. The intrinsic defects of congruent samples
reduce the optical nonlinearities, in particular, for the 21 and 31 tensor components,
further improving the agreement between experiments and theory.
article_number: '195208'
article_type: original
author:
- first_name: Arthur
full_name: Riefer, Arthur
last_name: Riefer
- 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: Riefer A, Sanna S, Schindlmayr A, Schmidt WG. Optical response of stoichiometric
and congruent lithium niobate from first-principles calculations. Physical
Review B. 2013;87(19). doi:10.1103/PhysRevB.87.195208
apa: Riefer, A., Sanna, S., Schindlmayr, A., & Schmidt, W. G. (2013). Optical
response of stoichiometric and congruent lithium niobate from first-principles
calculations. Physical Review B, 87(19), Article 195208. https://doi.org/10.1103/PhysRevB.87.195208
bibtex: '@article{Riefer_Sanna_Schindlmayr_Schmidt_2013, title={Optical response
of stoichiometric and congruent lithium niobate from first-principles calculations},
volume={87}, DOI={10.1103/PhysRevB.87.195208},
number={19195208}, journal={Physical Review B}, publisher={American Physical Society},
author={Riefer, Arthur and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf
Gero}, year={2013} }'
chicago: Riefer, Arthur, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt.
“Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles
Calculations.” Physical Review B 87, no. 19 (2013). https://doi.org/10.1103/PhysRevB.87.195208.
ieee: 'A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response
of stoichiometric and congruent lithium niobate from first-principles calculations,”
Physical Review B, vol. 87, no. 19, Art. no. 195208, 2013, doi: 10.1103/PhysRevB.87.195208.'
mla: Riefer, Arthur, et al. “Optical Response of Stoichiometric and Congruent Lithium
Niobate from First-Principles Calculations.” Physical Review B, vol. 87,
no. 19, 195208, American Physical Society, 2013, doi:10.1103/PhysRevB.87.195208.
short: A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B 87 (2013).
date_created: 2019-09-30T14:11:18Z
date_updated: 2025-12-05T10:51:45Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '15'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/PhysRevB.87.195208
external_id:
isi:
- '000319391000002'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-27T22:06:46Z
date_updated: 2020-08-30T14:53:40Z
description: © 2013 American Physical Society
file_id: '18478'
file_name: PhysRevB.87.195208.pdf
file_size: 791961
relation: main_file
title: Optical response of stoichiometric and congruent lithium niobate from first-principles
calculations
file_date_updated: 2020-08-30T14:53:40Z
has_accepted_license: '1'
intvolume: ' 87'
isi: '1'
issue: '19'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
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: Optical response of stoichiometric and congruent lithium niobate from first-principles
calculations
type: journal_article
user_id: '16199'
volume: 87
year: '2013'
...
---
_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: '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: '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: '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
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: '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'
...