--- _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' ...