---
_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: '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: '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: '18628'
abstract:
- lang: eng
text: We present a nontrivial model system of interacting electrons that can be
solved analytically in the GW approximation. We obtain the particle number from
the GW Green’s function strictly analytically, and prove that there is a genuine
violation of particle number conservation if the self-energy is calculated non-self-consistently
from a zeroth order Green’s function, as done in virtually all practical implementations.
We also show that a simple shift of the self-energy that partially restores self-consistency
reduces the numerical deviation significantly.
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. Violation of particle number conservation in the GW approximation.
Physical Review B. 1997;56(7):3528-3531. doi:10.1103/PhysRevB.56.3528
apa: Schindlmayr, A. (1997). Violation of particle number conservation in the GW
approximation. Physical Review B, 56(7), 3528–3531. https://doi.org/10.1103/PhysRevB.56.3528
bibtex: '@article{Schindlmayr_1997, title={Violation of particle number conservation
in the GW approximation}, volume={56}, DOI={10.1103/PhysRevB.56.3528},
number={7}, journal={Physical Review B}, publisher={American Physical Society},
author={Schindlmayr, Arno}, year={1997}, pages={3528–3531} }'
chicago: 'Schindlmayr, Arno. “Violation of Particle Number Conservation in the GW
Approximation.” Physical Review B 56, no. 7 (1997): 3528–31. https://doi.org/10.1103/PhysRevB.56.3528.'
ieee: 'A. Schindlmayr, “Violation of particle number conservation in the GW approximation,”
Physical Review B, vol. 56, no. 7, pp. 3528–3531, 1997, doi: 10.1103/PhysRevB.56.3528.'
mla: Schindlmayr, Arno. “Violation of Particle Number Conservation in the GW Approximation.”
Physical Review B, vol. 56, no. 7, American Physical Society, 1997, pp.
3528–31, doi:10.1103/PhysRevB.56.3528.
short: A. Schindlmayr, Physical Review B 56 (1997) 3528–3531.
date_created: 2020-08-28T22:07:22Z
date_updated: 2022-11-11T07:00:49Z
ddc:
- '530'
doi: 10.1103/PhysRevB.56.3528
extern: '1'
external_id:
arxiv:
- cond-mat/9709275
isi:
- A1997XR96400004
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T22:08:35Z
date_updated: 2020-08-30T16:26:32Z
description: © 1997 American Physical Society
file_id: '18629'
file_name: PhysRevB.56.3528.pdf
file_size: 93337
relation: main_file
title: Violation of particle number conservation in the GW approximation
file_date_updated: 2020-08-30T16:26:32Z
has_accepted_license: '1'
intvolume: ' 56'
isi: '1'
issue: '7'
language:
- iso: eng
oa: '1'
page: 3528-3531
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: Violation of particle number conservation in the GW approximation
type: journal_article
user_id: '458'
volume: 56
year: '1997'
...
---
_id: '18630'
abstract:
- lang: eng
text: Inspired by earlier work on the band-gap problem in insulators, we reexamine
the treatment of strongly correlated Hubbard-type models within density-functional
theory. In contrast to previous studies, the density is fully parametrized by
occupation numbers and overlap of orbitals centered at neighboring atomic sites,
as is the local potential by the hopping matrix. This corresponds to a good formal
agreement between density-functional theory in real space and second quantization.
It is shown that density-functional theory is formally applicable to such systems
and the theoretical framework is provided. The question of noninteracting v representability
is studied numerically for finite one-dimnsional clusters, for which exact results
are available, and qualitatively for infinite systems. This leads to the conclusion
that the electron density corresponding to interacting systems of the type studied
here is in fact not noninteracting v representable because the Kohn-Sham electrons
are unable to reproduce the correlation-induced localization correctly.
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. Density-functional theory and the v-representability
problem for model strongly correlated electron systems. Physical Review B.
1995;51(16):10427-10435. doi:10.1103/PhysRevB.51.10427
apa: Schindlmayr, A., & Godby, R. W. (1995). Density-functional theory and the
v-representability problem for model strongly correlated electron systems. Physical
Review B, 51(16), 10427–10435. https://doi.org/10.1103/PhysRevB.51.10427
bibtex: '@article{Schindlmayr_Godby_1995, title={Density-functional theory and the
v-representability problem for model strongly correlated electron systems}, volume={51},
DOI={10.1103/PhysRevB.51.10427},
number={16}, journal={Physical Review B}, publisher={American Physical Society},
author={Schindlmayr, Arno and Godby, Rex William}, year={1995}, pages={10427–10435}
}'
chicago: 'Schindlmayr, Arno, and Rex William Godby. “Density-Functional Theory and
the v-Representability Problem for Model Strongly Correlated Electron Systems.”
Physical Review B 51, no. 16 (1995): 10427–35. https://doi.org/10.1103/PhysRevB.51.10427.'
ieee: 'A. Schindlmayr and R. W. Godby, “Density-functional theory and the v-representability
problem for model strongly correlated electron systems,” Physical Review B,
vol. 51, no. 16, pp. 10427–10435, 1995, doi: 10.1103/PhysRevB.51.10427.'
mla: Schindlmayr, Arno, and Rex William Godby. “Density-Functional Theory and the
v-Representability Problem for Model Strongly Correlated Electron Systems.” Physical
Review B, vol. 51, no. 16, American Physical Society, 1995, pp. 10427–35,
doi:10.1103/PhysRevB.51.10427.
short: A. Schindlmayr, R.W. Godby, Physical Review B 51 (1995) 10427–10435.
date_created: 2020-08-28T22:09:57Z
date_updated: 2022-11-11T07:01:30Z
ddc:
- '530'
doi: 10.1103/PhysRevB.51.10427
extern: '1'
external_id:
arxiv:
- cond-mat/9709266
isi:
- A1995QW28400017
pmid:
- '9977737'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T22:11:01Z
date_updated: 2020-08-30T16:27:22Z
description: © 1995 American Physical Society
file_id: '18631'
file_name: PhysRevB.51.10427.pdf
file_size: 541229
relation: main_file
title: Density-functional theory and the v-representability problem for model strongly
correlated electron systems
file_date_updated: 2020-08-30T16:27:22Z
has_accepted_license: '1'
intvolume: ' 51'
isi: '1'
issue: '16'
language:
- iso: eng
oa: '1'
page: 10427-10435
pmid: '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: Density-functional theory and the v-representability problem for model strongly
correlated electron systems
type: journal_article
user_id: '458'
volume: 51
year: '1995'
...