---
_id: '18588'
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Schindlmayr A. Interaction of radiation with matter. Part II: Light and electrons.
In: Urban K, Schneider CM, Brückel T, Blügel S, eds. Probing the Nanoworld
. Vol 34. Matter and Materials. Jülich: Forschungszentrum Jülich; 2007:A1.21-A1.36.'
apa: 'Schindlmayr, A. (2007). Interaction of radiation with matter. Part II: Light
and electrons. In K. Urban, C. M. Schneider, T. Brückel, & S. Blügel (Eds.),
Probing the Nanoworld (Vol. 34, p. A1.21-A1.36). Jülich: Forschungszentrum
Jülich.'
bibtex: '@inbook{Schindlmayr_2007, place={Jülich}, series={Matter and Materials},
title={Interaction of radiation with matter. Part II: Light and electrons}, volume={34},
booktitle={Probing the Nanoworld }, publisher={Forschungszentrum Jülich}, author={Schindlmayr,
Arno}, editor={Urban, Knut and Schneider, Claus Michael and Brückel, Thomas and
Blügel, StefanEditors}, year={2007}, pages={A1.21-A1.36}, collection={Matter and
Materials} }'
chicago: 'Schindlmayr, Arno. “Interaction of Radiation with Matter. Part II: Light
and Electrons.” In Probing the Nanoworld , edited by Knut Urban, Claus
Michael Schneider, Thomas Brückel, and Stefan Blügel, 34:A1.21-A1.36. Matter and
Materials. Jülich: Forschungszentrum Jülich, 2007.'
ieee: 'A. Schindlmayr, “Interaction of radiation with matter. Part II: Light and
electrons,” in Probing the Nanoworld , vol. 34, K. Urban, C. M. Schneider,
T. Brückel, and S. Blügel, Eds. Jülich: Forschungszentrum Jülich, 2007, p. A1.21-A1.36.'
mla: 'Schindlmayr, Arno. “Interaction of Radiation with Matter. Part II: Light and
Electrons.” Probing the Nanoworld , edited by Knut Urban et al., vol. 34,
Forschungszentrum Jülich, 2007, p. A1.21-A1.36.'
short: 'A. Schindlmayr, in: K. Urban, C.M. Schneider, T. Brückel, S. Blügel (Eds.),
Probing the Nanoworld , Forschungszentrum Jülich, Jülich, 2007, p. A1.21-A1.36.'
conference:
end_date: 2007-03-23
location: Jülich
name: 38th Spring School of the Institute of Solid State Research
start_date: 2007-03-12
date_created: 2020-08-28T16:18:39Z
date_updated: 2022-01-06T06:53:40Z
ddc:
- '530'
editor:
- first_name: Knut
full_name: Urban, Knut
last_name: Urban
- first_name: Claus Michael
full_name: Schneider, Claus Michael
last_name: Schneider
- first_name: Thomas
full_name: Brückel, Thomas
last_name: Brückel
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
extern: '1'
file:
- access_level: request
content_type: application/pdf
creator: schindlm
date_created: 2020-10-05T11:43:03Z
date_updated: 2022-01-06T06:53:40Z
description: © 2007 Forschungszentrum Jülich
file_id: '19878'
file_name: A01-Schindlmayr.pdf
file_size: 281378
relation: main_file
title: 'Interaction of radiation with matter: Part II: Light and electrons'
file_date_updated: 2022-01-06T06:53:40Z
has_accepted_license: '1'
intvolume: ' 34'
language:
- iso: eng
main_file_link:
- url: http://juser.fz-juelich.de/record/811870
page: A1.21-A1.36
place: Jülich
publication: 'Probing the Nanoworld '
publication_identifier:
isbn:
- 978-3-89336-462-6
issn:
- 1433-5506
publication_status: published
publisher: Forschungszentrum Jülich
series_title: Matter and Materials
status: public
title: 'Interaction of radiation with matter. Part II: Light and electrons'
type: book_chapter
user_id: '458'
volume: 34
year: '2007'
...
---
_id: '18589'
abstract:
- lang: eng
text: For the calculation of neutral excitations, time-dependent density functional
theory (TDDFT) is an exact reformulation of the many-body time-dependent Schrödinger
equation, based on knowledge of the density instead of the many-body wavefunction.
The density can be determined in an efficient scheme by solving one-particle non-interacting
Schrödinger equations—the Kohn–Sham equations. The complication of the problem
is hidden in the—unknown—time-dependent exchange and correlation potential that
appears in the Kohn–Sham equations and for which it is essential to find good
approximations. Many approximations have been suggested and tested for finite
systems, where even the very simple adiabatic local-density approximation (ALDA)
has often proved to be successful. In the case of solids, ALDA fails to reproduce
optical absorption spectra, which are instead well described by solving the Bethe–Salpeter
equation of many-body perturbation theory (MBPT). On the other hand, ALDA can
lead to excellent results for loss functions (at vanishing and finite momentum
transfer). In view of this and thanks to recent successful developments of improved
linear-response kernels derived from MBPT, TDDFT is today considered a promising
alternative to MBPT for the calculation of electronic spectra, even for solids.
After reviewing the fundamentals of TDDFT within linear response, we discuss different
approaches and a variety of applications to extended systems.
article_type: review
author:
- first_name: Silvana
full_name: Botti, Silvana
last_name: Botti
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Rodolfo
full_name: Del Sole, Rodolfo
last_name: Del Sole
- first_name: Lucia
full_name: Reining, Lucia
last_name: Reining
citation:
ama: Botti S, Schindlmayr A, Del Sole R, Reining L. Time-dependent density-functional
theory for extended systems. Reports on Progress in Physics. 2007;70(3):357-407.
doi:10.1088/0034-4885/70/3/r02
apa: Botti, S., Schindlmayr, A., Del Sole, R., & Reining, L. (2007). Time-dependent
density-functional theory for extended systems. Reports on Progress in Physics,
70(3), 357–407. https://doi.org/10.1088/0034-4885/70/3/r02
bibtex: '@article{Botti_Schindlmayr_Del Sole_Reining_2007, title={Time-dependent
density-functional theory for extended systems}, volume={70}, DOI={10.1088/0034-4885/70/3/r02},
number={3}, journal={Reports on Progress in Physics}, publisher={IOP Publishing},
author={Botti, Silvana and Schindlmayr, Arno and Del Sole, Rodolfo and Reining,
Lucia}, year={2007}, pages={357–407} }'
chicago: 'Botti, Silvana, Arno Schindlmayr, Rodolfo Del Sole, and Lucia Reining.
“Time-Dependent Density-Functional Theory for Extended Systems.” Reports on
Progress in Physics 70, no. 3 (2007): 357–407. https://doi.org/10.1088/0034-4885/70/3/r02.'
ieee: S. Botti, A. Schindlmayr, R. Del Sole, and L. Reining, “Time-dependent density-functional
theory for extended systems,” Reports on Progress in Physics, vol. 70,
no. 3, pp. 357–407, 2007.
mla: Botti, Silvana, et al. “Time-Dependent Density-Functional Theory for Extended
Systems.” Reports on Progress in Physics, vol. 70, no. 3, IOP Publishing,
2007, pp. 357–407, doi:10.1088/0034-4885/70/3/r02.
short: S. Botti, A. Schindlmayr, R. Del Sole, L. Reining, Reports on Progress in
Physics 70 (2007) 357–407.
date_created: 2020-08-28T16:30:06Z
date_updated: 2022-01-06T06:53:40Z
ddc:
- '530'
doi: 10.1088/0034-4885/70/3/r02
extern: '1'
external_id:
isi:
- '000244875800003'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T16:32:12Z
date_updated: 2020-08-30T15:37:17Z
description: © 2007 IOP Publishing Ltd
file_id: '18590'
file_name: Botti_2007_Rep._Prog._Phys._70_R02.pdf
file_size: 1166692
relation: main_file
title: Time-dependent density-functional theory for extended systems
file_date_updated: 2020-08-30T15:37:17Z
has_accepted_license: '1'
intvolume: ' 70'
isi: '1'
issue: '3'
language:
- iso: eng
page: 357-407
publication: Reports on Progress in Physics
publication_identifier:
eissn:
- 1361-6633
issn:
- 0034-4885
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Time-dependent density-functional theory for extended systems
type: journal_article
user_id: '458'
volume: 70
year: '2007'
...
---
_id: '18591'
abstract:
- lang: eng
text: Using density-functional theory, we investigate the stability of the half-metallic
ground state of magnetite under different strain conditions. The effects of volume
relaxation and internal degrees of freedom are fully taken into account. For hydrostatic
compression, planar strain in the (001) plane and uniaxial strain along the [001]
direction, we derive quantitative limits beyond which magnetite becomes metallic.
As a major new result, we identify the bond length between the octahedrally coordinated
iron atoms and their neighbouring oxygen atoms as the main characteristic parameter,
and we show that the transition occurs if external strain reduces this interatomic
distance from 2.06 Å in equilibrium to below a critical value of 1.99 Å. Based
on this criterion, we also argue that planar strain due to epitaxial growth does
not lead to a metallic state for magnetite films grown on (111)-oriented substrates.
article_number: '5'
article_type: original
author:
- first_name: Martin
full_name: Friák, Martin
last_name: Friák
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
citation:
ama: Friák M, Schindlmayr A, Scheffler M. Ab initio study of the half-metal to metal
transition in strained magnetite. New Journal of Physics. 2007;9(1). doi:10.1088/1367-2630/9/1/005
apa: Friák, M., Schindlmayr, A., & Scheffler, M. (2007). Ab initio study of
the half-metal to metal transition in strained magnetite. New Journal of Physics,
9(1). https://doi.org/10.1088/1367-2630/9/1/005
bibtex: '@article{Friák_Schindlmayr_Scheffler_2007, title={Ab initio study of the
half-metal to metal transition in strained magnetite}, volume={9}, DOI={10.1088/1367-2630/9/1/005},
number={15}, journal={New Journal of Physics}, publisher={IOP Publishing and Deutsche
Physikalische Gesellschaft}, author={Friák, Martin and Schindlmayr, Arno and Scheffler,
Matthias}, year={2007} }'
chicago: Friák, Martin, Arno Schindlmayr, and Matthias Scheffler. “Ab Initio Study
of the Half-Metal to Metal Transition in Strained Magnetite.” New Journal of
Physics 9, no. 1 (2007). https://doi.org/10.1088/1367-2630/9/1/005.
ieee: M. Friák, A. Schindlmayr, and M. Scheffler, “Ab initio study of the half-metal
to metal transition in strained magnetite,” New Journal of Physics, vol.
9, no. 1, 2007.
mla: Friák, Martin, et al. “Ab Initio Study of the Half-Metal to Metal Transition
in Strained Magnetite.” New Journal of Physics, vol. 9, no. 1, 5, IOP Publishing
and Deutsche Physikalische Gesellschaft, 2007, doi:10.1088/1367-2630/9/1/005.
short: M. Friák, A. Schindlmayr, M. Scheffler, New Journal of Physics 9 (2007).
date_created: 2020-08-28T16:34:37Z
date_updated: 2022-01-06T06:53:41Z
ddc:
- '530'
doi: 10.1088/1367-2630/9/1/005
extern: '1'
external_id:
isi:
- '000243590400002'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T16:40:11Z
date_updated: 2020-08-30T15:40:54Z
description: © 2007 IOP Publishing Ltd and Deutsche Physikalische Gesellschaft
file_id: '18592'
file_name: Friák_2007_New_J._Phys._9_005.pdf
file_size: 573804
relation: main_file
title: Ab initio study of the half-metal to metal transition in strained magnetite
file_date_updated: 2020-08-30T15:40:54Z
has_accepted_license: '1'
intvolume: ' 9'
isi: '1'
issue: '1'
language:
- iso: eng
oa: '1'
publication: New Journal of Physics
publication_identifier:
eissn:
- 1361-6633
issn:
- 0034-4885
publication_status: published
publisher: IOP Publishing and Deutsche Physikalische Gesellschaft
quality_controlled: '1'
status: public
title: Ab initio study of the half-metal to metal transition in strained magnetite
type: journal_article
user_id: '458'
volume: 9
year: '2007'
...
---
_id: '18593'
abstract:
- lang: eng
text: We present a quantitative parameter-free method for calculating defect states
and charge-transition levels of point defects in semiconductors. It combines the
strength of density-functional theory for ground-state total energies with quasiparticle
corrections to the excitation spectrum obtained from many-body perturbation theory.
The latter is implemented within the G0W0 approximation, in which the electronic
self-energy is constructed non-self-consistently from the Green’s function of
the underlying Kohn–Sham system. The method is general and applicable to arbitrary
bulk or surface defects. As an example we consider anion vacancies at the (110)
surfaces of III–V semiconductors. Relative to the Kohn–Sham eigenvalues in the
local-density approximation, the quasiparticle corrections open the fundamental
band gap and raise the position of defect states inside the gap. As a consequence,
the charge-transition levels are also pushed to higher energies, leading to close
agreement with the available experimental data.
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
citation:
ama: 'Schindlmayr A, Scheffler M. Quasiparticle calculations for point defects at
semiconductor surfaces. In: Drabold DA, Estreicher SK, eds. Theory of Defects
in Semiconductors. Vol 104. Topics in Applied Physics. Berlin, Heidelberg:
Springer; 2007:165-192. doi:10.1007/11690320_8'
apa: 'Schindlmayr, A., & Scheffler, M. (2007). Quasiparticle calculations for
point defects at semiconductor surfaces. In D. A. Drabold & S. K. Estreicher
(Eds.), Theory of Defects in Semiconductors (Vol. 104, pp. 165–192). Berlin,
Heidelberg: Springer. https://doi.org/10.1007/11690320_8'
bibtex: '@inbook{Schindlmayr_Scheffler_2007, place={Berlin, Heidelberg}, series={Topics
in Applied Physics}, title={Quasiparticle calculations for point defects at semiconductor
surfaces}, volume={104}, DOI={10.1007/11690320_8},
booktitle={Theory of Defects in Semiconductors}, publisher={Springer}, author={Schindlmayr,
Arno and Scheffler, Matthias}, editor={Drabold, David A. and Estreicher, Stefan
K.Editors}, year={2007}, pages={165–192}, collection={Topics in Applied Physics}
}'
chicago: 'Schindlmayr, Arno, and Matthias Scheffler. “Quasiparticle Calculations
for Point Defects at Semiconductor Surfaces.” In Theory of Defects in Semiconductors,
edited by David A. Drabold and Stefan K. Estreicher, 104:165–92. Topics in Applied
Physics. Berlin, Heidelberg: Springer, 2007. https://doi.org/10.1007/11690320_8.'
ieee: 'A. Schindlmayr and M. Scheffler, “Quasiparticle calculations for point defects
at semiconductor surfaces,” in Theory of Defects in Semiconductors, vol.
104, D. A. Drabold and S. K. Estreicher, Eds. Berlin, Heidelberg: Springer, 2007,
pp. 165–192.'
mla: Schindlmayr, Arno, and Matthias Scheffler. “Quasiparticle Calculations for
Point Defects at Semiconductor Surfaces.” Theory of Defects in Semiconductors,
edited by David A. Drabold and Stefan K. Estreicher, vol. 104, Springer, 2007,
pp. 165–92, doi:10.1007/11690320_8.
short: 'A. Schindlmayr, M. Scheffler, in: D.A. Drabold, S.K. Estreicher (Eds.),
Theory of Defects in Semiconductors, Springer, Berlin, Heidelberg, 2007, pp. 165–192.'
date_created: 2020-08-28T16:43:51Z
date_updated: 2022-01-06T06:53:41Z
ddc:
- '530'
doi: 10.1007/11690320_8
editor:
- first_name: David A.
full_name: Drabold, David A.
last_name: Drabold
- first_name: Stefan K.
full_name: Estreicher, Stefan K.
last_name: Estreicher
extern: '1'
external_id:
isi:
- '000241944900008'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T16:49:56Z
date_updated: 2020-08-30T15:42:34Z
description: © 2007 Springer-Verlag, Berlin, Heidelberg
file_id: '18594'
file_name: Schindlmayr-Scheffler2007_Chapter_QuasiparticleCalculationsForPo.pdf
file_size: 649066
relation: main_file
title: Quasiparticle calculations for point defects at semiconductor surfaces
file_date_updated: 2020-08-30T15:42:34Z
has_accepted_license: '1'
intvolume: ' 104'
isi: '1'
language:
- iso: eng
page: 165-192
place: Berlin, Heidelberg
publication: Theory of Defects in Semiconductors
publication_identifier:
eisbn:
- 978-3-540-33401-9
eissn:
- 1437-0859
isbn:
- 978-3-540-33400-2
issn:
- 0303-4216
publication_status: published
publisher: Springer
quality_controlled: '1'
series_title: Topics in Applied Physics
status: public
title: Quasiparticle calculations for point defects at semiconductor surfaces
type: book_chapter
user_id: '458'
volume: 104
year: '2007'
...
---
_id: '18595'
abstract:
- lang: eng
text: Excited-state calculations, notably for quasiparticle band structures, are
nowadays routinely performed within the GW approximation for the electronic self-energy.
Nevertheless, certain numerical approximations and simplifications are still employed
in practice to make the computations feasible. An important aspect for periodic
systems is the proper treatment of the singularity of the screened Coulomb interaction
in reciprocal space, which results from the slow 1/r decay in real space. This
must be done without introducing artificial interactions between the quasiparticles
and their periodic images in repeated cells, which occur when integrals of the
screened Coulomb interaction are discretised in reciprocal space. An adequate
treatment of both aspects is crucial for a numerically stable computation of the
self-energy. In this article we build on existing schemes for isotropic screening
and present an extension for anisotropic systems. We also show how the contributions
to the dielectric function arising from the non-local part of the pseudopotentials
can be computed efficiently. These improvements are crucial for obtaining a fast
convergence with respect to the number of points used for the Brillouin zone integration
and prove to be essential to make GW calculations for strongly anisotropic systems,
such as slabs or multilayers, efficient.
article_type: original
author:
- first_name: Christoph
full_name: Freysoldt, Christoph
last_name: Freysoldt
- first_name: Philipp
full_name: Eggert, Philipp
last_name: Eggert
- first_name: Patrick
full_name: Rinke, Patrick
last_name: Rinke
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Rex W.
full_name: Godby, Rex W.
last_name: Godby
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
citation:
ama: Freysoldt C, Eggert P, Rinke P, Schindlmayr A, Godby RW, Scheffler M. Dielectric
anisotropy in the GW space–time method. Computer Physics Communications.
2007;176(1):1-13. doi:10.1016/j.cpc.2006.07.018
apa: Freysoldt, C., Eggert, P., Rinke, P., Schindlmayr, A., Godby, R. W., &
Scheffler, M. (2007). Dielectric anisotropy in the GW space–time method. Computer
Physics Communications, 176(1), 1–13. https://doi.org/10.1016/j.cpc.2006.07.018
bibtex: '@article{Freysoldt_Eggert_Rinke_Schindlmayr_Godby_Scheffler_2007, title={Dielectric
anisotropy in the GW space–time method}, volume={176}, DOI={10.1016/j.cpc.2006.07.018},
number={1}, journal={Computer Physics Communications}, publisher={Elsevier}, author={Freysoldt,
Christoph and Eggert, Philipp and Rinke, Patrick and Schindlmayr, Arno and Godby,
Rex W. and Scheffler, Matthias}, year={2007}, pages={1–13} }'
chicago: 'Freysoldt, Christoph, Philipp Eggert, Patrick Rinke, Arno Schindlmayr,
Rex W. Godby, and Matthias Scheffler. “Dielectric Anisotropy in the GW Space–Time
Method.” Computer Physics Communications 176, no. 1 (2007): 1–13. https://doi.org/10.1016/j.cpc.2006.07.018.'
ieee: 'C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, R. W. Godby, and M. Scheffler,
“Dielectric anisotropy in the GW space–time method,” Computer Physics Communications,
vol. 176, no. 1, pp. 1–13, 2007, doi: 10.1016/j.cpc.2006.07.018.'
mla: Freysoldt, Christoph, et al. “Dielectric Anisotropy in the GW Space–Time Method.”
Computer Physics Communications, vol. 176, no. 1, Elsevier, 2007, pp. 1–13,
doi:10.1016/j.cpc.2006.07.018.
short: C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, R.W. Godby, M. Scheffler,
Computer Physics Communications 176 (2007) 1–13.
date_created: 2020-08-28T16:52:21Z
date_updated: 2022-11-11T06:50:39Z
ddc:
- '530'
doi: 10.1016/j.cpc.2006.07.018
extern: '1'
external_id:
arxiv:
- cond-mat/0608215
isi:
- '000243680100001'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T17:56:51Z
date_updated: 2020-08-30T15:35:32Z
description: © 2006 Elsevier B.V.
file_id: '18596'
file_name: CPC-176-1-2007.pdf
file_size: 267788
relation: main_file
title: Dielectric anisotropy in the GW space-time method
file_date_updated: 2020-08-30T15:35:32Z
has_accepted_license: '1'
intvolume: ' 176'
isi: '1'
issue: '1'
language:
- iso: eng
page: 1-13
publication: Computer Physics Communications
publication_identifier:
issn:
- 0010-4655
publication_status: published
publisher: Elsevier
quality_controlled: '1'
status: public
title: Dielectric anisotropy in the GW space–time method
type: journal_article
user_id: '458'
volume: 176
year: '2007'
...
---
_id: '18601'
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Friedrich C, Schindlmayr A. Many-body perturbation theory: The GW approximation.
In: Blügel S, Gompper G, Koch E, Müller-Krumbhaar H, Spatschek R, Winkler RG,
eds. Computational Condensed Matter Physics. Vol 32. Matter and Materials.
Jülich: Forschungszentrum Jülich; 2006:A5.1-A5.21.'
apa: 'Friedrich, C., & Schindlmayr, A. (2006). Many-body perturbation theory:
The GW approximation. In S. Blügel, G. Gompper, E. Koch, H. Müller-Krumbhaar,
R. Spatschek, & R. G. Winkler (Eds.), Computational Condensed Matter Physics
(Vol. 32, p. A5.1-A5.21). Jülich: Forschungszentrum Jülich.'
bibtex: '@inbook{Friedrich_Schindlmayr_2006, place={Jülich}, series={Matter and
Materials}, title={Many-body perturbation theory: The GW approximation}, volume={32},
booktitle={Computational Condensed Matter Physics}, publisher={Forschungszentrum
Jülich}, author={Friedrich, Christoph and Schindlmayr, Arno}, editor={Blügel,
Stefan and Gompper, Gerhard and Koch, Erik and Müller-Krumbhaar, Heiner and Spatschek,
Robert and Winkler, Roland G.Editors}, year={2006}, pages={A5.1-A5.21}, collection={Matter
and Materials} }'
chicago: 'Friedrich, Christoph, and Arno Schindlmayr. “Many-Body Perturbation Theory:
The GW Approximation.” In Computational Condensed Matter Physics, edited
by Stefan Blügel, Gerhard Gompper, Erik Koch, Heiner Müller-Krumbhaar, Robert
Spatschek, and Roland G. Winkler, 32:A5.1-A5.21. Matter and Materials. Jülich:
Forschungszentrum Jülich, 2006.'
ieee: 'C. Friedrich and A. Schindlmayr, “Many-body perturbation theory: The GW approximation,”
in Computational Condensed Matter Physics, vol. 32, S. Blügel, G. Gompper,
E. Koch, H. Müller-Krumbhaar, R. Spatschek, and R. G. Winkler, Eds. Jülich: Forschungszentrum
Jülich, 2006, p. A5.1-A5.21.'
mla: 'Friedrich, Christoph, and Arno Schindlmayr. “Many-Body Perturbation Theory:
The GW Approximation.” Computational Condensed Matter Physics, edited by
Stefan Blügel et al., vol. 32, Forschungszentrum Jülich, 2006, p. A5.1-A5.21.'
short: 'C. Friedrich, A. Schindlmayr, in: S. Blügel, G. Gompper, E. Koch, H. Müller-Krumbhaar,
R. Spatschek, R.G. Winkler (Eds.), Computational Condensed Matter Physics, Forschungszentrum
Jülich, Jülich, 2006, p. A5.1-A5.21.'
conference:
end_date: 2006-03-17
location: Jülich
name: 37th Spring School of the Institute of Solid State Research
start_date: 2006-03-06
date_created: 2020-08-28T18:18:37Z
date_updated: 2022-01-06T06:53:43Z
ddc:
- '530'
editor:
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
- first_name: Gerhard
full_name: Gompper, Gerhard
last_name: Gompper
- first_name: Erik
full_name: Koch, Erik
last_name: Koch
- first_name: Heiner
full_name: Müller-Krumbhaar, Heiner
last_name: Müller-Krumbhaar
- first_name: Robert
full_name: Spatschek, Robert
last_name: Spatschek
- first_name: Roland G.
full_name: Winkler, Roland G.
last_name: Winkler
extern: '1'
file:
- access_level: request
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T18:28:38Z
date_updated: 2022-01-06T06:53:43Z
description: © 2006 Forschungszentrum Jülich
file_id: '18605'
file_name: A05friedrich.pdf
file_size: 846166
relation: main_file
title: 'Many-body perturbation theory: The GW approximation'
file_date_updated: 2022-01-06T06:53:43Z
has_accepted_license: '1'
intvolume: ' 32'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: http://hdl.handle.net/2128/2396
oa: '1'
page: A5.1-A5.21
place: Jülich
publication: Computational Condensed Matter Physics
publication_identifier:
isbn:
- 3-89336-430-7
issn:
- 1433-5506
publication_status: published
publisher: Forschungszentrum Jülich
series_title: Matter and Materials
status: public
title: 'Many-body perturbation theory: The GW approximation'
type: book_chapter
user_id: '458'
volume: 32
year: '2006'
...
---
_id: '18603'
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Schindlmayr A. Time-dependent density-functional theory. In: Blügel S, Gompper
G, Koch E, Müller-Krumbhaar H, Spatschek R, Winkler RG, eds. Computational
Condensed Matter Physics. Vol 32. Matter and Materials. Jülich: Forschungszentrum
Jülich; 2006:A4.1-A4.19.'
apa: 'Schindlmayr, A. (2006). Time-dependent density-functional theory. In S. Blügel,
G. Gompper, E. Koch, H. Müller-Krumbhaar, R. Spatschek, & R. G. Winkler (Eds.),
Computational Condensed Matter Physics (Vol. 32, p. A4.1-A4.19). Jülich:
Forschungszentrum Jülich.'
bibtex: '@inbook{Schindlmayr_2006, place={Jülich}, series={Matter and Materials},
title={Time-dependent density-functional theory}, volume={32}, booktitle={Computational
Condensed Matter Physics}, publisher={Forschungszentrum Jülich}, author={Schindlmayr,
Arno}, editor={Blügel, Stefan and Gompper, Gerhard and Koch, Erik and Müller-Krumbhaar,
Heiner and Spatschek, Robert and Winkler, Roland G.Editors}, year={2006}, pages={A4.1-A4.19},
collection={Matter and Materials} }'
chicago: 'Schindlmayr, Arno. “Time-Dependent Density-Functional Theory.” In Computational
Condensed Matter Physics, edited by Stefan Blügel, Gerhard Gompper, Erik Koch,
Heiner Müller-Krumbhaar, Robert Spatschek, and Roland G. Winkler, 32:A4.1-A4.19.
Matter and Materials. Jülich: Forschungszentrum Jülich, 2006.'
ieee: 'A. Schindlmayr, “Time-dependent density-functional theory,” in Computational
Condensed Matter Physics, vol. 32, S. Blügel, G. Gompper, E. Koch, H. Müller-Krumbhaar,
R. Spatschek, and R. G. Winkler, Eds. Jülich: Forschungszentrum Jülich, 2006,
p. A4.1-A4.19.'
mla: Schindlmayr, Arno. “Time-Dependent Density-Functional Theory.” Computational
Condensed Matter Physics, edited by Stefan Blügel et al., vol. 32, Forschungszentrum
Jülich, 2006, p. A4.1-A4.19.
short: 'A. Schindlmayr, in: S. Blügel, G. Gompper, E. Koch, H. Müller-Krumbhaar,
R. Spatschek, R.G. Winkler (Eds.), Computational Condensed Matter Physics, Forschungszentrum
Jülich, Jülich, 2006, p. A4.1-A4.19.'
conference:
end_date: 2006-03-17
location: Jülich
name: 37th Spring School of the Institute of Solid State Research
start_date: 2006-03-06
date_created: 2020-08-28T18:27:40Z
date_updated: 2022-01-06T06:53:43Z
ddc:
- '530'
editor:
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
- first_name: Gerhard
full_name: Gompper, Gerhard
last_name: Gompper
- first_name: Erik
full_name: Koch, Erik
last_name: Koch
- first_name: Heiner
full_name: Müller-Krumbhaar, Heiner
last_name: Müller-Krumbhaar
- first_name: Robert
full_name: Spatschek, Robert
last_name: Spatschek
- first_name: Roland G.
full_name: Winkler, Roland G.
last_name: Winkler
extern: '1'
file:
- access_level: request
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T18:27:04Z
date_updated: 2022-01-06T06:53:43Z
description: © 2006 Forschungszentrum Jülich
file_id: '18604'
file_name: A04schindlmayr.pdf
file_size: 492168
relation: main_file
title: Time-dependent density-functional theory
file_date_updated: 2022-01-06T06:53:43Z
has_accepted_license: '1'
intvolume: ' 32'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: http://hdl.handle.net/2128/2396
oa: '1'
page: A4.1-A4.19
place: Jülich
publication: Computational Condensed Matter Physics
publication_identifier:
isbn:
- 3-89336-430-7
issn:
- 1433-5506
publication_status: published
publisher: Forschungszentrum Jülich
series_title: Matter and Materials
status: public
title: Time-dependent density-functional theory
type: book_chapter
user_id: '458'
volume: 32
year: '2006'
...
---
_id: '18606'
abstract:
- lang: eng
text: In this lecture we present many-body perturbation theory as a method to determine
quasiparticle excitations in solids, especially electronic band structures, accurately
from first principles. The main ingredient is the electronic self-energy that,
in principle, contains all many-body exchange and correlation effects beyond the
Hartree potential. As its exact mathematical expression is unknown, approximations
must be used in practical calculations. The approximation is obtained using a
systematic algebraic approach on the basis of Green function techniques. It constitutes
an expansion of the self-energy up to linear order in the screened Coulomb potential,
which describes the interaction between the quasiparticles and includes dynamic
screening through the creation of exchange-correlation holes around the bare particles.
The implementation of the approximation relies on a perturbative treatment starting
from density functional theory. Besides a detailed mathematical discussion we
focus on the underlying physical concepts and show some illustrative applications.
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Friedrich C, Schindlmayr A. Many-body perturbation theory: The GW approximation.
In: Grotendorst J, Blügel S, Marx D, eds. Computational Nanoscience: Do It
Yourself!. Vol 31. NIC Series. Jülich: John von Neumann Institute for Computing;
2006:335-355.'
apa: 'Friedrich, C., & Schindlmayr, A. (2006). Many-body perturbation theory:
The GW approximation. In J. Grotendorst, S. Blügel, & D. Marx (Eds.), Computational
Nanoscience: Do It Yourself! (Vol. 31, pp. 335–355). Jülich: John von Neumann
Institute for Computing.'
bibtex: '@inbook{Friedrich_Schindlmayr_2006, place={Jülich}, series={NIC Series},
title={Many-body perturbation theory: The GW approximation}, volume={31}, booktitle={Computational
Nanoscience: Do It Yourself!}, publisher={John von Neumann Institute for Computing},
author={Friedrich, Christoph and Schindlmayr, Arno}, editor={Grotendorst, Johannes
and Blügel, Stefan and Marx, DominikEditors}, year={2006}, pages={335–355}, collection={NIC
Series} }'
chicago: 'Friedrich, Christoph, and Arno Schindlmayr. “Many-Body Perturbation Theory:
The GW Approximation.” In Computational Nanoscience: Do It Yourself!, edited
by Johannes Grotendorst, Stefan Blügel, and Dominik Marx, 31:335–55. NIC Series.
Jülich: John von Neumann Institute for Computing, 2006.'
ieee: 'C. Friedrich and A. Schindlmayr, “Many-body perturbation theory: The GW approximation,”
in Computational Nanoscience: Do It Yourself!, vol. 31, J. Grotendorst,
S. Blügel, and D. Marx, Eds. Jülich: John von Neumann Institute for Computing,
2006, pp. 335–355.'
mla: 'Friedrich, Christoph, and Arno Schindlmayr. “Many-Body Perturbation Theory:
The GW Approximation.” Computational Nanoscience: Do It Yourself!, edited
by Johannes Grotendorst et al., vol. 31, John von Neumann Institute for Computing,
2006, pp. 335–55.'
short: 'C. Friedrich, A. Schindlmayr, in: J. Grotendorst, S. Blügel, D. Marx (Eds.),
Computational Nanoscience: Do It Yourself!, John von Neumann Institute for Computing,
Jülich, 2006, pp. 335–355.'
conference:
end_date: 2006-02-22
location: Jülich
name: NIC Winter School
start_date: 2006-02-14
date_created: 2020-08-28T18:43:18Z
date_updated: 2022-01-06T06:53:43Z
ddc:
- '530'
editor:
- first_name: Johannes
full_name: Grotendorst, Johannes
last_name: Grotendorst
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
- first_name: Dominik
full_name: Marx, Dominik
last_name: Marx
extern: '1'
file:
- access_level: request
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T18:38:38Z
date_updated: 2022-01-06T06:53:43Z
description: © 2006 John von Neumann Institute for Computing
file_id: '18607'
file_name: NIC-GW.pdf
file_size: 317126
relation: main_file
title: 'Many-body perturbation theory: The GW approximation'
file_date_updated: 2022-01-06T06:53:43Z
has_accepted_license: '1'
intvolume: ' 31'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: http://hdl.handle.net/2128/4778
oa: '1'
page: 335-355
place: Jülich
publication: 'Computational Nanoscience: Do It Yourself!'
publication_identifier:
isbn:
- 3-00-017350-1
publication_status: published
publisher: John von Neumann Institute for Computing
series_title: NIC Series
status: public
title: 'Many-body perturbation theory: The GW approximation'
type: book_chapter
user_id: '458'
volume: 31
year: '2006'
...
---
_id: '18597'
abstract:
- lang: eng
text: We propose a new method for calculating optical defect levels and thermodynamic
charge-transition levels of point defects in semiconductors, which includes quasiparticle
corrections to the Kohn-Sham eigenvalues of density-functional theory. Its applicability
is demonstrated for anion vacancies at the (110) surfaces of III–V semiconductors.
We find the (+/0) charge-transition level to be 0.49 eV above the surface valence-band
maximum for GaAs(110) and 0.82 eV for InP(110). The results show a clear improvement
over the local-density approximation and agree closely with an experimental analysis.
article_number: '226401'
article_type: original
author:
- first_name: Magnus
full_name: Hedström, Magnus
last_name: Hedström
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Günther
full_name: Schwarz, Günther
last_name: Schwarz
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
citation:
ama: Hedström M, Schindlmayr A, Schwarz G, Scheffler M. Quasiparticle corrections
to the electronic properties of anion vacancies at GaAs(110) and InP(110). Physical
Review Letters. 2006;97(22). doi:10.1103/PhysRevLett.97.226401
apa: Hedström, M., Schindlmayr, A., Schwarz, G., & Scheffler, M. (2006). Quasiparticle
corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110).
Physical Review Letters, 97(22), Article 226401. https://doi.org/10.1103/PhysRevLett.97.226401
bibtex: '@article{Hedström_Schindlmayr_Schwarz_Scheffler_2006, title={Quasiparticle
corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110)},
volume={97}, DOI={10.1103/PhysRevLett.97.226401},
number={22226401}, journal={Physical Review Letters}, publisher={American Physical
Society}, author={Hedström, Magnus and Schindlmayr, Arno and Schwarz, Günther
and Scheffler, Matthias}, year={2006} }'
chicago: Hedström, Magnus, Arno Schindlmayr, Günther Schwarz, and Matthias Scheffler.
“Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at
GaAs(110) and InP(110).” Physical Review Letters 97, no. 22 (2006). https://doi.org/10.1103/PhysRevLett.97.226401.
ieee: 'M. Hedström, A. Schindlmayr, G. Schwarz, and M. Scheffler, “Quasiparticle
corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110),”
Physical Review Letters, vol. 97, no. 22, Art. no. 226401, 2006, doi: 10.1103/PhysRevLett.97.226401.'
mla: Hedström, Magnus, et al. “Quasiparticle Corrections to the Electronic Properties
of Anion Vacancies at GaAs(110) and InP(110).” Physical Review Letters,
vol. 97, no. 22, 226401, American Physical Society, 2006, doi:10.1103/PhysRevLett.97.226401.
short: M. Hedström, A. Schindlmayr, G. Schwarz, M. Scheffler, Physical Review Letters
97 (2006).
date_created: 2020-08-28T18:02:16Z
date_updated: 2022-11-11T06:49:23Z
ddc:
- '530'
doi: 10.1103/PhysRevLett.97.226401
extern: '1'
external_id:
arxiv:
- cond-mat/0611639
isi:
- '000242538700040'
pmid:
- '17155819'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T18:04:00Z
date_updated: 2020-08-30T15:54:01Z
description: Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)
file_id: '18598'
file_name: PhysRevLett.97.226401.pdf
file_size: 122754
relation: main_file
title: Quasiparticle corrections to the electronic properties of anion vacancies
at GaAs(110) and InP(110)
file_date_updated: 2020-08-30T15:54:01Z
has_accepted_license: '1'
intvolume: ' 97'
isi: '1'
issue: '22'
language:
- iso: eng
oa: '1'
pmid: '1'
publication: Physical Review Letters
publication_identifier:
eissn:
- 1079-7114
issn:
- 0031-9007
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Quasiparticle corrections to the electronic properties of anion vacancies at
GaAs(110) and InP(110)
type: journal_article
user_id: '458'
volume: 97
year: '2006'
...
---
_id: '18599'
abstract:
- lang: eng
text: This paper investigates the influence of the basis set on the GW self-energy
correction in the full-potential linearized augmented-plane-wave (LAPW) approach
and similar linearized all-electron methods. A systematic improvement is achieved
by including local orbitals that are defined as second and higher energy derivatives
of solutions to the radial scalar-relativistic Dirac equation and thus constitute
a natural extension of the LAPW basis set. Within this approach linearization
errors can be eliminated, and the basis set becomes complete. While the exchange
contribution to the self-energy is little affected by the increased basis-set
flexibility, the correlation contribution benefits from the better description
of the unoccupied states, as do the quasiparticle energies. The resulting band
gaps remain relatively unaffected, however; for Si we find an increase of 0.03
eV.
article_number: '045104'
article_type: original
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
- first_name: Takao
full_name: Kotani, Takao
last_name: Kotani
citation:
ama: Friedrich C, Schindlmayr A, Blügel S, Kotani T. Elimination of the linearization
error in GW calculations based on the linearized augmented-plane-wave method.
Physical Review B. 2006;74(4). doi:10.1103/physrevb.74.045104
apa: Friedrich, C., Schindlmayr, A., Blügel, S., & Kotani, T. (2006). Elimination
of the linearization error in GW calculations based on the linearized augmented-plane-wave
method. Physical Review B, 74(4), Article 045104. https://doi.org/10.1103/physrevb.74.045104
bibtex: '@article{Friedrich_Schindlmayr_Blügel_Kotani_2006, title={Elimination of
the linearization error in GW calculations based on the linearized augmented-plane-wave
method}, volume={74}, DOI={10.1103/physrevb.74.045104},
number={4045104}, journal={Physical Review B}, author={Friedrich, Christoph and
Schindlmayr, Arno and Blügel, Stefan and Kotani, Takao}, year={2006} }'
chicago: Friedrich, Christoph, Arno Schindlmayr, Stefan Blügel, and Takao Kotani.
“Elimination of the Linearization Error in GW Calculations Based on the Linearized
Augmented-Plane-Wave Method.” Physical Review B 74, no. 4 (2006). https://doi.org/10.1103/physrevb.74.045104.
ieee: 'C. Friedrich, A. Schindlmayr, S. Blügel, and T. Kotani, “Elimination of the
linearization error in GW calculations based on the linearized augmented-plane-wave
method,” Physical Review B, vol. 74, no. 4, Art. no. 045104, 2006, doi:
10.1103/physrevb.74.045104.'
mla: Friedrich, Christoph, et al. “Elimination of the Linearization Error in GW
Calculations Based on the Linearized Augmented-Plane-Wave Method.” Physical
Review B, vol. 74, no. 4, 045104, 2006, doi:10.1103/physrevb.74.045104.
short: C. Friedrich, A. Schindlmayr, S. Blügel, T. Kotani, Physical Review B 74
(2006).
date_created: 2020-08-28T18:05:34Z
date_updated: 2022-11-11T06:51:40Z
ddc:
- '530'
doi: 10.1103/physrevb.74.045104
extern: '1'
external_id:
arxiv:
- cond-mat/0606605
isi:
- '000239426800021'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T18:07:06Z
date_updated: 2020-08-30T15:43:33Z
description: © 2006 American Physical Society
file_id: '18600'
file_name: PhysRevB.74.045104.pdf
file_size: 163641
relation: main_file
title: Elimination of the linearization error in GW calculations based on the linearized
augmented-plane-wave method
file_date_updated: 2020-08-30T15:43:33Z
has_accepted_license: '1'
intvolume: ' 74'
isi: '1'
issue: '4'
language:
- iso: eng
oa: '1'
publication: Physical Review B
publication_identifier:
eissn:
- 1550-235X
issn:
- 1098-0121
publication_status: published
quality_controlled: '1'
status: public
title: Elimination of the linearization error in GW calculations based on the linearized
augmented-plane-wave method
type: journal_article
user_id: '458'
volume: 74
year: '2006'
...
---
_id: '18608'
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Schindlmayr A. Magnetic excitations. In: Blügel S, Brückel T, Schneider CM,
eds. Magnetism Goes Nano. Vol 26. Matter and Materials. Jülich: Forschungszentrum
Jülich; 2005:D1.1-D1.20.'
apa: 'Schindlmayr, A. (2005). Magnetic excitations. In S. Blügel, T. Brückel, &
C. M. Schneider (Eds.), Magnetism goes Nano (Vol. 26, p. D1.1-D1.20). Jülich:
Forschungszentrum Jülich.'
bibtex: '@inbook{Schindlmayr_2005, place={Jülich}, series={Matter and Materials},
title={Magnetic excitations}, volume={26}, booktitle={Magnetism goes Nano}, publisher={Forschungszentrum
Jülich}, author={Schindlmayr, Arno}, editor={Blügel, Stefan and Brückel, Thomas
and Schneider, Claus MichaelEditors}, year={2005}, pages={D1.1-D1.20}, collection={Matter
and Materials} }'
chicago: 'Schindlmayr, Arno. “Magnetic Excitations.” In Magnetism Goes Nano,
edited by Stefan Blügel, Thomas Brückel, and Claus Michael Schneider, 26:D1.1-D1.20.
Matter and Materials. Jülich: Forschungszentrum Jülich, 2005.'
ieee: 'A. Schindlmayr, “Magnetic excitations,” in Magnetism goes Nano, vol.
26, S. Blügel, T. Brückel, and C. M. Schneider, Eds. Jülich: Forschungszentrum
Jülich, 2005, p. D1.1-D1.20.'
mla: Schindlmayr, Arno. “Magnetic Excitations.” Magnetism Goes Nano, edited
by Stefan Blügel et al., vol. 26, Forschungszentrum Jülich, 2005, p. D1.1-D1.20.
short: 'A. Schindlmayr, in: S. Blügel, T. Brückel, C.M. Schneider (Eds.), Magnetism
Goes Nano, Forschungszentrum Jülich, Jülich, 2005, p. D1.1-D1.20.'
conference:
end_date: 2005-02-25
location: Jülich
name: 36th Spring School of the Institute of Solid State Research
start_date: 2005-02-14
date_created: 2020-08-28T18:51:20Z
date_updated: 2022-01-06T06:53:43Z
ddc:
- '530'
editor:
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
- first_name: Thomas
full_name: Brückel, Thomas
last_name: Brückel
- first_name: Claus Michael
full_name: Schneider, Claus Michael
last_name: Schneider
extern: '1'
file:
- access_level: request
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T18:50:28Z
date_updated: 2022-01-06T06:53:43Z
description: © 2005 Forschungszentrum Jülich
file_id: '18609'
file_name: D1-Schindlmayr.pdf
file_size: 679972
relation: main_file
title: Magnetic excitations
file_date_updated: 2022-01-06T06:53:43Z
has_accepted_license: '1'
intvolume: ' 26'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: http://hdl.handle.net/2128/560
oa: '1'
page: D1.1-D1.20
place: Jülich
publication: Magnetism goes Nano
publication_identifier:
isbn:
- 3-89336-381-5
issn:
- 1433-5506
publication_status: published
publisher: Forschungszentrum Jülich
series_title: Matter and Materials
status: public
title: Magnetic excitations
type: book_chapter
user_id: '458'
volume: 26
year: '2005'
...
---
_id: '18610'
abstract:
- lang: eng
text: We discuss the implementation of quasiparticle calculations for point defects
on semiconductor surfaces and, as a specific example, present an ab initio study
of the electronic structure of the As vacancy in the +1 charge state on the GaAs(110)
surface. The structural properties are calculated with the plane‐wave pseudopotential
method, and the quasiparticle energies are obtained from Hedin's GW approximation.
Our calculations show that the 1a″ vacancy state in the band gap is shifted from
0.06 to 0.65 eV above the valence‐band maximum after the self‐energy correction
to the Kohn‐Sham eigenvalues. The GW result is in close agreement with a recent
surface photovoltage imaging measurement.
article_type: original
author:
- first_name: Magnus
full_name: Hedström, Magnus
last_name: Hedström
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
citation:
ama: Hedström M, Schindlmayr A, Scheffler M. Quasiparticle calculations for point
defects on semiconductor surfaces. Physica Status Solidi B. 2002;234(1):346-353.
doi:10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J
apa: Hedström, M., Schindlmayr, A., & Scheffler, M. (2002). Quasiparticle calculations
for point defects on semiconductor surfaces. Physica Status Solidi B, 234(1),
346–353. https://doi.org/10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J
bibtex: '@article{Hedström_Schindlmayr_Scheffler_2002, title={Quasiparticle calculations
for point defects on semiconductor surfaces}, volume={234}, DOI={10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J},
number={1}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Hedström,
Magnus and Schindlmayr, Arno and Scheffler, Matthias}, year={2002}, pages={346–353}
}'
chicago: 'Hedström, Magnus, Arno Schindlmayr, and Matthias Scheffler. “Quasiparticle
Calculations for Point Defects on Semiconductor Surfaces.” Physica Status Solidi
B 234, no. 1 (2002): 346–53. https://doi.org/10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J.'
ieee: 'M. Hedström, A. Schindlmayr, and M. Scheffler, “Quasiparticle calculations
for point defects on semiconductor surfaces,” Physica Status Solidi B,
vol. 234, no. 1, pp. 346–353, 2002, doi: 10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J.'
mla: Hedström, Magnus, et al. “Quasiparticle Calculations for Point Defects on Semiconductor
Surfaces.” Physica Status Solidi B, vol. 234, no. 1, Wiley-VCH, 2002, pp.
346–53, doi:10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J.
short: M. Hedström, A. Schindlmayr, M. Scheffler, Physica Status Solidi B 234 (2002)
346–353.
date_created: 2020-08-28T21:20:32Z
date_updated: 2022-11-11T06:52:48Z
ddc:
- '530'
doi: 10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J
extern: '1'
external_id:
arxiv:
- cond-mat/0209672
isi:
- '000179600900038'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T21:19:13Z
date_updated: 2020-08-30T16:14:00Z
description: © 2002 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
file_id: '18611'
file_name: 1521-3951(200211)234 1 346 AID-PSSB346 3.0.CO;2-J.pdf
file_size: 299285
relation: main_file
title: Quasiparticle calculations for point defects on semiconductor surfaces
file_date_updated: 2020-08-30T16:14:00Z
has_accepted_license: '1'
intvolume: ' 234'
isi: '1'
issue: '1'
language:
- iso: eng
page: 346-353
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: Quasiparticle calculations for point defects on semiconductor surfaces
type: journal_article
user_id: '458'
volume: 234
year: '2002'
...
---
_id: '18612'
abstract:
- lang: eng
text: There is increasing interest in many-body perturbation theory as a practical
tool for the calculation of ground-state properties. As a consequence, unambiguous
sum rules such as the conservation of particle number under the influence of the
Coulomb interaction have acquired an importance that did not exist for calculations
of excited-state properties. In this paper we obtain a rigorous, simple relation
whose fulfilment guarantees particle-number conservation in a given diagrammatic
self-energy approximation. Hedin’s G0W0 approximation does not satisfy this relation
and hence violates the particle-number sum rule. Very precise calculations for
the homogeneous electron gas and a model inhomogeneous electron system allow the
extent of the nonconservation to be estimated.
article_number: '235106'
article_type: original
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Pablo
full_name: García-González, Pablo
last_name: García-González
- first_name: Rex William
full_name: Godby, Rex William
last_name: Godby
citation:
ama: Schindlmayr A, García-González P, Godby RW. Diagrammatic self-energy approximations
and the total particle number. Physical Review B. 2001;64(23). doi:10.1103/PhysRevB.64.235106
apa: Schindlmayr, A., García-González, P., & Godby, R. W. (2001). Diagrammatic
self-energy approximations and the total particle number. Physical Review B,
64(23), Article 235106. https://doi.org/10.1103/PhysRevB.64.235106
bibtex: '@article{Schindlmayr_García-González_Godby_2001, title={Diagrammatic self-energy
approximations and the total particle number}, volume={64}, DOI={10.1103/PhysRevB.64.235106},
number={23235106}, journal={Physical Review B}, publisher={American Physical Society},
author={Schindlmayr, Arno and García-González, Pablo and Godby, Rex William},
year={2001} }'
chicago: Schindlmayr, Arno, Pablo García-González, and Rex William Godby. “Diagrammatic
Self-Energy Approximations and the Total Particle Number.” Physical Review
B 64, no. 23 (2001). https://doi.org/10.1103/PhysRevB.64.235106.
ieee: 'A. Schindlmayr, P. García-González, and R. W. Godby, “Diagrammatic self-energy
approximations and the total particle number,” Physical Review B, vol.
64, no. 23, Art. no. 235106, 2001, doi: 10.1103/PhysRevB.64.235106.'
mla: Schindlmayr, Arno, et al. “Diagrammatic Self-Energy Approximations and the
Total Particle Number.” Physical Review B, vol. 64, no. 23, 235106, American
Physical Society, 2001, doi:10.1103/PhysRevB.64.235106.
short: A. Schindlmayr, P. García-González, R.W. Godby, Physical Review B 64 (2001).
date_created: 2020-08-28T21:21:29Z
date_updated: 2022-11-11T06:54:19Z
ddc:
- '530'
doi: 10.1103/PhysRevB.64.235106
extern: '1'
external_id:
arxiv:
- cond-mat/0110435
isi:
- '000172867900050'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T21:29:32Z
date_updated: 2020-08-30T16:15:45Z
description: © 2001 American Physical Society
file_id: '18613'
file_name: PhysRevB.64.235106.pdf
file_size: 90160
relation: main_file
title: Diagrammatic self-energy approximations and the total particle number
file_date_updated: 2020-08-30T16:15:45Z
has_accepted_license: '1'
intvolume: ' 64'
isi: '1'
issue: '23'
language:
- iso: eng
oa: '1'
publication: Physical Review B
publication_identifier:
eissn:
- 1095-3795
issn:
- 0163-1829
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Diagrammatic self-energy approximations and the total particle number
type: journal_article
user_id: '458'
volume: 64
year: '2001'
...
---
_id: '18615'
abstract:
- lang: eng
text: The performance of several common approximations for the exchange-correlation
kernel within time-dependent density-functional theory is tested for elementary
excitations in the homogeneous electron gas. Although the adiabatic local-density
approximation gives a reasonably good account of the plasmon dispersion, systematic
errors are pointed out and traced to the neglect of the wave-vector dependence.
Kernels optimized for atoms are found to perform poorly in extended systems due
to an incorrect behavior in the long-wavelength limit, leading to quantitative
deviations that significantly exceed the experimental error bars for the plasmon
dispersion in the alkali metals.
article_number: '235106'
article_type: original
author:
- first_name: Krzysztof
full_name: Tatarczyk, Krzysztof
last_name: Tatarczyk
- 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: Tatarczyk K, Schindlmayr A, Scheffler M. Exchange-correlation kernels for excited
states in solids. Physical Review B. 2001;63(23). doi:10.1103/PhysRevB.63.235106
apa: Tatarczyk, K., Schindlmayr, A., & Scheffler, M. (2001). Exchange-correlation
kernels for excited states in solids. Physical Review B, 63(23),
Article 235106. https://doi.org/10.1103/PhysRevB.63.235106
bibtex: '@article{Tatarczyk_Schindlmayr_Scheffler_2001, title={Exchange-correlation
kernels for excited states in solids}, volume={63}, DOI={10.1103/PhysRevB.63.235106},
number={23235106}, journal={Physical Review B}, publisher={American Physical Society},
author={Tatarczyk, Krzysztof and Schindlmayr, Arno and Scheffler, Matthias}, year={2001}
}'
chicago: Tatarczyk, Krzysztof, Arno Schindlmayr, and Matthias Scheffler. “Exchange-Correlation
Kernels for Excited States in Solids.” Physical Review B 63, no. 23 (2001).
https://doi.org/10.1103/PhysRevB.63.235106.
ieee: 'K. Tatarczyk, A. Schindlmayr, and M. Scheffler, “Exchange-correlation kernels
for excited states in solids,” Physical Review B, vol. 63, no. 23, Art.
no. 235106, 2001, doi: 10.1103/PhysRevB.63.235106.'
mla: Tatarczyk, Krzysztof, et al. “Exchange-Correlation Kernels for Excited States
in Solids.” Physical Review B, vol. 63, no. 23, 235106, American Physical
Society, 2001, doi:10.1103/PhysRevB.63.235106.
short: K. Tatarczyk, A. Schindlmayr, M. Scheffler, Physical Review B 63 (2001).
date_created: 2020-08-28T21:35:45Z
date_updated: 2022-11-11T06:55:14Z
ddc:
- '530'
doi: 10.1103/PhysRevB.63.235106
extern: '1'
external_id:
arxiv:
- cond-mat/0103357
isi:
- '000169459300035'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T21:37:22Z
date_updated: 2020-08-30T16:14:58Z
description: © 2001 American Physical Society
file_id: '18616'
file_name: PhysRevB.63.235106.pdf
file_size: 257467
relation: main_file
title: Exchange-correlation kernels for excited states in solids
file_date_updated: 2020-08-30T16:14:58Z
has_accepted_license: '1'
intvolume: ' 63'
isi: '1'
issue: '23'
language:
- iso: eng
oa: '1'
publication: Physical Review B
publication_identifier:
eissn:
- 1095-3795
issn:
- 0163-1829
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Exchange-correlation kernels for excited states in solids
type: journal_article
user_id: '458'
volume: 63
year: '2001'
...
---
_id: '18614'
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Schindlmayr A. Self-consistency and vertex corrections beyond the GW approximation.
In: Pandalai SG, ed. Recent Research Developments in Physics. Vol 2. Transworld
Research Network; 2001:277-288.'
apa: Schindlmayr, A. (2001). Self-consistency and vertex corrections beyond the
GW approximation. In S. G. Pandalai (Ed.), Recent Research Developments in
Physics (Vol. 2, pp. 277–288). Transworld Research Network.
bibtex: '@inbook{Schindlmayr_2001, place={Trivandrum}, title={Self-consistency and
vertex corrections beyond the GW approximation}, volume={2}, booktitle={Recent
Research Developments in Physics}, publisher={Transworld Research Network}, author={Schindlmayr,
Arno}, editor={Pandalai, S. G.}, year={2001}, pages={277–288} }'
chicago: 'Schindlmayr, Arno. “Self-Consistency and Vertex Corrections beyond the
GW Approximation.” In Recent Research Developments in Physics, edited by
S. G. Pandalai, 2:277–88. Trivandrum: Transworld Research Network, 2001.'
ieee: 'A. Schindlmayr, “Self-consistency and vertex corrections beyond the GW approximation,”
in Recent Research Developments in Physics, vol. 2, S. G. Pandalai, Ed.
Trivandrum: Transworld Research Network, 2001, pp. 277–288.'
mla: Schindlmayr, Arno. “Self-Consistency and Vertex Corrections beyond the GW Approximation.”
Recent Research Developments in Physics, edited by S. G. Pandalai, vol.
2, Transworld Research Network, 2001, pp. 277–88.
short: 'A. Schindlmayr, in: S.G. Pandalai (Ed.), Recent Research Developments in
Physics, Transworld Research Network, Trivandrum, 2001, pp. 277–288.'
date_created: 2020-08-28T21:34:11Z
date_updated: 2022-11-11T07:03:12Z
editor:
- first_name: S. G.
full_name: Pandalai, S. G.
last_name: Pandalai
extern: '1'
external_id:
arxiv:
- cond-mat/0206510
intvolume: ' 2'
language:
- iso: eng
page: 277-288
place: Trivandrum
publication: Recent Research Developments in Physics
publication_identifier:
isbn:
- 81-7895-024-3
publication_status: published
publisher: Transworld Research Network
quality_controlled: '1'
status: public
title: Self-consistency and vertex corrections beyond the GW approximation
type: book_chapter
user_id: '458'
volume: 2
year: '2001'
...
---
_id: '18617'
abstract:
- lang: eng
text: The decay properties of the one-particle Green function in real space and
imaginary time are systematically studied for solids. I present an analytic solution
for the homogeneous electron gas at finite and at zero temperature as well as
asymptotic formulas for real metals and insulators that allow an analytic treatment
in electronic-structure calculations based on a space-time representation. The
generic dependence of the decay constants on known system parameters is used to
compare the scaling of reciprocal-space algorithms for the GW approximation and
the space-time method.
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. Decay properties of the one-particle Green function in real
space and imaginary time. Physical Review B. 2000;62(19):12573-12576. doi:10.1103/PhysRevB.62.12573
apa: Schindlmayr, A. (2000). Decay properties of the one-particle Green function
in real space and imaginary time. Physical Review B, 62(19), 12573–12576.
https://doi.org/10.1103/PhysRevB.62.12573
bibtex: '@article{Schindlmayr_2000, title={Decay properties of the one-particle
Green function in real space and imaginary time}, volume={62}, DOI={10.1103/PhysRevB.62.12573},
number={19}, journal={Physical Review B}, publisher={American Physical Society},
author={Schindlmayr, Arno}, year={2000}, pages={12573–12576} }'
chicago: 'Schindlmayr, Arno. “Decay Properties of the One-Particle Green Function
in Real Space and Imaginary Time.” Physical Review B 62, no. 19 (2000):
12573–76. https://doi.org/10.1103/PhysRevB.62.12573.'
ieee: 'A. Schindlmayr, “Decay properties of the one-particle Green function in real
space and imaginary time,” Physical Review B, vol. 62, no. 19, pp. 12573–12576,
2000, doi: 10.1103/PhysRevB.62.12573.'
mla: Schindlmayr, Arno. “Decay Properties of the One-Particle Green Function in
Real Space and Imaginary Time.” Physical Review B, vol. 62, no. 19, American
Physical Society, 2000, pp. 12573–76, doi:10.1103/PhysRevB.62.12573.
short: A. Schindlmayr, Physical Review B 62 (2000) 12573–12576.
date_created: 2020-08-28T21:40:36Z
date_updated: 2022-11-11T06:55:58Z
ddc:
- '530'
doi: 10.1103/PhysRevB.62.12573
extern: '1'
external_id:
arxiv:
- cond-mat/0008399
isi:
- '000165369700003'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T21:42:25Z
date_updated: 2020-08-30T16:16:43Z
description: © 2000 American Physical Society
file_id: '18618'
file_name: PhysRevB.62.12573.pdf
file_size: 50820
relation: main_file
title: Decay properties of the one-particle Green function in real space and imaginary
time
file_date_updated: 2020-08-30T16:16:43Z
has_accepted_license: '1'
intvolume: ' 62'
isi: '1'
issue: '19'
language:
- iso: eng
oa: '1'
page: 12573-12576
publication: Physical Review B
publication_identifier:
eissn:
- 1095-3795
issn:
- 0163-1829
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Decay properties of the one-particle Green function in real space and imaginary
time
type: journal_article
user_id: '458'
volume: 62
year: '2000'
...
---
_id: '18619'
article_type: letter_note
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Schindlmayr A. Universality of the Hohenberg–Kohn functional. American Journal
of Physics. 1999;67(10):933-934. doi:10.1119/1.19156
apa: Schindlmayr, A. (1999). Universality of the Hohenberg–Kohn functional. American
Journal of Physics, 67(10), 933–934. https://doi.org/10.1119/1.19156
bibtex: '@article{Schindlmayr_1999, title={Universality of the Hohenberg–Kohn functional},
volume={67}, DOI={10.1119/1.19156},
number={10}, journal={American Journal of Physics}, publisher={American Institute
of Physics}, author={Schindlmayr, Arno}, year={1999}, pages={933–934} }'
chicago: 'Schindlmayr, Arno. “Universality of the Hohenberg–Kohn Functional.” American
Journal of Physics 67, no. 10 (1999): 933–34. https://doi.org/10.1119/1.19156.'
ieee: 'A. Schindlmayr, “Universality of the Hohenberg–Kohn functional,” American
Journal of Physics, vol. 67, no. 10, pp. 933–934, 1999, doi: 10.1119/1.19156.'
mla: Schindlmayr, Arno. “Universality of the Hohenberg–Kohn Functional.” American
Journal of Physics, vol. 67, no. 10, American Institute of Physics, 1999,
pp. 933–34, doi:10.1119/1.19156.
short: A. Schindlmayr, American Journal of Physics 67 (1999) 933–934.
date_created: 2020-08-28T21:44:58Z
date_updated: 2022-11-11T06:56:43Z
doi: 10.1119/1.19156
extern: '1'
external_id:
arxiv:
- physics/9903021
isi:
- '000082980100020'
intvolume: ' 67'
isi: '1'
issue: '10'
language:
- iso: eng
page: 933-934
publication: American Journal of Physics
publication_identifier:
eissn:
- 1943-2909
issn:
- 0002-9505
publication_status: published
publisher: American Institute of Physics
quality_controlled: '1'
status: public
title: Universality of the Hohenberg–Kohn functional
type: journal_article
user_id: '458'
volume: 67
year: '1999'
...
---
_id: '18620'
abstract:
- lang: eng
text: With the aim of identifying universal trends, we compare fully self-consistent
electronic spectra and total energies obtained from the GW approximation with
those from an extended GWΓ scheme that includes a nontrivial vertex function and
the fundamentally distinct Bethe-Goldstone approach based on the T matrix. The
self-consistent Green’s function G, as derived from Dyson’s equation, is used
not only in the self-energy but also to construct the screened interaction W for
a model system. For all approximations we observe a similar deterioration of the
spectrum, which is not removed by vertex corrections. In particular, satellite
peaks are systematically broadened and move closer to the chemical potential.
The corresponding total energies are universally raised, independent of the system
parameters. Our results, therefore, suggest that any improvement in total energy
due to self-consistency, such as for the electron gas in the GW approximation,
may be fortuitous.
article_type: original
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Thomas Joachim
full_name: Pollehn, Thomas Joachim
last_name: Pollehn
- first_name: Rex William
full_name: Godby, Rex William
last_name: Godby
citation:
ama: Schindlmayr A, Pollehn TJ, Godby RW. Spectra and total energies from self-consistent
many-body perturbation theory. Physical Review B. 1998;58(19):12684-12690.
doi:10.1103/PhysRevB.58.12684
apa: Schindlmayr, A., Pollehn, T. J., & Godby, R. W. (1998). Spectra and total
energies from self-consistent many-body perturbation theory. Physical Review
B, 58(19), 12684–12690. https://doi.org/10.1103/PhysRevB.58.12684
bibtex: '@article{Schindlmayr_Pollehn_Godby_1998, title={Spectra and total energies
from self-consistent many-body perturbation theory}, volume={58}, DOI={10.1103/PhysRevB.58.12684},
number={19}, journal={Physical Review B}, publisher={American Physical Society},
author={Schindlmayr, Arno and Pollehn, Thomas Joachim and Godby, Rex William},
year={1998}, pages={12684–12690} }'
chicago: 'Schindlmayr, Arno, Thomas Joachim Pollehn, and Rex William Godby. “Spectra
and Total Energies from Self-Consistent Many-Body Perturbation Theory.” Physical
Review B 58, no. 19 (1998): 12684–90. https://doi.org/10.1103/PhysRevB.58.12684.'
ieee: 'A. Schindlmayr, T. J. Pollehn, and R. W. Godby, “Spectra and total energies
from self-consistent many-body perturbation theory,” Physical Review B,
vol. 58, no. 19, pp. 12684–12690, 1998, doi: 10.1103/PhysRevB.58.12684.'
mla: Schindlmayr, Arno, et al. “Spectra and Total Energies from Self-Consistent
Many-Body Perturbation Theory.” Physical Review B, vol. 58, no. 19, American
Physical Society, 1998, pp. 12684–90, doi:10.1103/PhysRevB.58.12684.
short: A. Schindlmayr, T.J. Pollehn, R.W. Godby, Physical Review B 58 (1998) 12684–12690.
date_created: 2020-08-28T21:52:29Z
date_updated: 2022-11-11T06:57:30Z
ddc:
- '530'
doi: 10.1103/PhysRevB.58.12684
extern: '1'
external_id:
arxiv:
- cond-mat/9806121
isi:
- '000077295500041'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T21:53:40Z
date_updated: 2020-08-30T16:21:26Z
description: © 1998 American Physical Society
file_id: '18621'
file_name: PhysRevB.58.12684.pdf
file_size: 151644
relation: main_file
title: Spectra and total energies from self-consistent many-body perturbation theory
file_date_updated: 2020-08-30T16:21:26Z
has_accepted_license: '1'
intvolume: ' 58'
isi: '1'
issue: '19'
language:
- iso: eng
oa: '1'
page: 12684-12690
publication: Physical Review B
publication_identifier:
eissn:
- 1095-3795
issn:
- 0163-1829
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Spectra and total energies from self-consistent many-body perturbation theory
type: journal_article
user_id: '458'
volume: 58
year: '1998'
...
---
_id: '18622'
abstract:
- lang: eng
text: We present a general procedure for obtaining progressively more accurate functional
expressions for the electron self-energy by iterative solution of Hedin's coupled
equations. The iterative process starting from Hartree theory, which gives rise
to the GW approximation, is continued further, and an explicit formula for the
vertex function from the second full cycle is given. Calculated excitation energies
for a Hubbard Hamiltonian demonstrate the convergence of the iterative process
and provide further strong justification for the GW approximation.
article_type: original
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Rex William
full_name: Godby, Rex William
last_name: Godby
citation:
ama: Schindlmayr A, Godby RW. Systematic vertex corrections through iterative solution
of Hedin’s equations beyond the GW approximation. Physical Review Letters.
1998;80(8):1702-1705. doi:10.1103/PhysRevLett.80.1702
apa: Schindlmayr, A., & Godby, R. W. (1998). Systematic vertex corrections through
iterative solution of Hedin’s equations beyond the GW approximation. Physical
Review Letters, 80(8), 1702–1705. https://doi.org/10.1103/PhysRevLett.80.1702
bibtex: '@article{Schindlmayr_Godby_1998, title={Systematic vertex corrections through
iterative solution of Hedin’s equations beyond the GW approximation}, volume={80},
DOI={10.1103/PhysRevLett.80.1702},
number={8}, journal={Physical Review Letters}, publisher={American Physical Society},
author={Schindlmayr, Arno and Godby, Rex William}, year={1998}, pages={1702–1705}
}'
chicago: 'Schindlmayr, Arno, and Rex William Godby. “Systematic Vertex Corrections
through Iterative Solution of Hedin’s Equations beyond the GW Approximation.”
Physical Review Letters 80, no. 8 (1998): 1702–5. https://doi.org/10.1103/PhysRevLett.80.1702.'
ieee: 'A. Schindlmayr and R. W. Godby, “Systematic vertex corrections through iterative
solution of Hedin’s equations beyond the GW approximation,” Physical Review
Letters, vol. 80, no. 8, pp. 1702–1705, 1998, doi: 10.1103/PhysRevLett.80.1702.'
mla: Schindlmayr, Arno, and Rex William Godby. “Systematic Vertex Corrections through
Iterative Solution of Hedin’s Equations beyond the GW Approximation.” Physical
Review Letters, vol. 80, no. 8, American Physical Society, 1998, pp. 1702–05,
doi:10.1103/PhysRevLett.80.1702.
short: A. Schindlmayr, R.W. Godby, Physical Review Letters 80 (1998) 1702–1705.
date_created: 2020-08-28T21:55:15Z
date_updated: 2022-11-11T06:59:10Z
ddc:
- '530'
doi: 10.1103/PhysRevLett.80.1702
extern: '1'
external_id:
arxiv:
- cond-mat/9710295
isi:
- '000072117600034'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T21:56:56Z
date_updated: 2020-08-30T16:18:20Z
description: © 1998 American Physical Society
file_id: '18623'
file_name: PhysRevLett.80.1702.pdf
file_size: 138164
relation: main_file
title: Systematic vertex corrections through iterative solution of Hedin's equations
beyond the GW approximation
file_date_updated: 2020-08-30T16:18:20Z
has_accepted_license: '1'
intvolume: ' 80'
isi: '1'
issue: '8'
language:
- iso: eng
oa: '1'
page: 1702-1705
publication: Physical Review Letters
publication_identifier:
eissn:
- 1079-7114
issn:
- 0031-9007
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Systematic vertex corrections through iterative solution of Hedin's equations
beyond the GW approximation
type: journal_article
user_id: '458'
volume: 80
year: '1998'
...
---
_id: '18624'
abstract:
- lang: eng
text: We investigate the performance of the GW approximation by comparison to exact
results for small model systems. The role of the chemical potentials in Dyson's
equation as well as the consequences of numerical resonance broadening are examined,
and we show how a proper treatment can improve computational implementations of
many-body perturbation theory in general. Exchange-only and GW calculations are
performed over a wide range of fractional band fillings and correlation strengths.
We thus identify the physical situations where these schemes are applicable.
article_type: original
author:
- first_name: Thomas Joachim
full_name: Pollehn, Thomas Joachim
last_name: Pollehn
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Rex William
full_name: Godby, Rex William
last_name: Godby
citation:
ama: 'Pollehn TJ, Schindlmayr A, Godby RW. Assessment of the GW approximation using
Hubbard chains. Journal of Physics: Condensed Matter. 1998;10(6):1273-1283.
doi:10.1088/0953-8984/10/6/011'
apa: 'Pollehn, T. J., Schindlmayr, A., & Godby, R. W. (1998). Assessment of
the GW approximation using Hubbard chains. Journal of Physics: Condensed Matter,
10(6), 1273–1283. https://doi.org/10.1088/0953-8984/10/6/011'
bibtex: '@article{Pollehn_Schindlmayr_Godby_1998, title={Assessment of the GW approximation
using Hubbard chains}, volume={10}, DOI={10.1088/0953-8984/10/6/011},
number={6}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing},
author={Pollehn, Thomas Joachim and Schindlmayr, Arno and Godby, Rex William},
year={1998}, pages={1273–1283} }'
chicago: 'Pollehn, Thomas Joachim, Arno Schindlmayr, and Rex William Godby. “Assessment
of the GW Approximation Using Hubbard Chains.” Journal of Physics: Condensed
Matter 10, no. 6 (1998): 1273–83. https://doi.org/10.1088/0953-8984/10/6/011.'
ieee: 'T. J. Pollehn, A. Schindlmayr, and R. W. Godby, “Assessment of the GW approximation
using Hubbard chains,” Journal of Physics: Condensed Matter, vol. 10, no.
6, pp. 1273–1283, 1998, doi: 10.1088/0953-8984/10/6/011.'
mla: 'Pollehn, Thomas Joachim, et al. “Assessment of the GW Approximation Using
Hubbard Chains.” Journal of Physics: Condensed Matter, vol. 10, no. 6,
IOP Publishing, 1998, pp. 1273–83, doi:10.1088/0953-8984/10/6/011.'
short: 'T.J. Pollehn, A. Schindlmayr, R.W. Godby, Journal of Physics: Condensed
Matter 10 (1998) 1273–1283.'
date_created: 2020-08-28T21:58:46Z
date_updated: 2022-11-11T06:58:18Z
ddc:
- '530'
doi: 10.1088/0953-8984/10/6/011
extern: '1'
external_id:
arxiv:
- cond-mat/9711120
isi:
- '000072104000011'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T21:59:59Z
date_updated: 2020-08-30T16:19:49Z
description: © 1998 IOP Publishing Ltd
file_id: '18625'
file_name: Thomas_J_Pollehn_1998_J._Phys. _Condens._Matter_10_011.pdf
file_size: 226847
relation: main_file
title: Assessment of the GW approximation using Hubbard chains
file_date_updated: 2020-08-30T16:19:49Z
has_accepted_license: '1'
intvolume: ' 10'
isi: '1'
issue: '6'
language:
- iso: eng
page: 1273-1283
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: Assessment of the GW approximation using Hubbard chains
type: journal_article
user_id: '458'
volume: 10
year: '1998'
...