GW method with the self-consistent Sternheimer equation
We propose an approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response Sternheimer equations and the noninteracting Green's function...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
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2010
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| _version_ | 1797069836751208448 |
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| author | Giustino, F Cohen, M Louie, S |
| author_facet | Giustino, F Cohen, M Louie, S |
| author_sort | Giustino, F |
| collection | OXFORD |
| description | We propose an approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response Sternheimer equations and the noninteracting Green's function is evaluated by solving inhomogeneous linear systems. The frequency dependence of the screened Coulomb interaction is explicitly taken into account. In order to avoid the singularities of the screened Coulomb interaction the calculations are performed along the imaginary axis, and the results are analytically continued to the real axis through Padé approximants. As a proof of concept we implemented the proposed methodology within the empirical pseudopotential formalism and we validated our implementation using silicon as a test case. We examine the advantages and limitations of our method and describe promising future directions. © 2010 The American Physical Society. |
| first_indexed | 2024-03-06T22:30:21Z |
| format | Journal article |
| id | oxford-uuid:58113bb4-2984-47e4-bb37-ad005e1d1b1b |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T22:30:21Z |
| publishDate | 2010 |
| record_format | dspace |
| spelling | oxford-uuid:58113bb4-2984-47e4-bb37-ad005e1d1b1b2022-03-26T17:00:48ZGW method with the self-consistent Sternheimer equationJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:58113bb4-2984-47e4-bb37-ad005e1d1b1bEnglishSymplectic Elements at Oxford2010Giustino, FCohen, MLouie, SWe propose an approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response Sternheimer equations and the noninteracting Green's function is evaluated by solving inhomogeneous linear systems. The frequency dependence of the screened Coulomb interaction is explicitly taken into account. In order to avoid the singularities of the screened Coulomb interaction the calculations are performed along the imaginary axis, and the results are analytically continued to the real axis through Padé approximants. As a proof of concept we implemented the proposed methodology within the empirical pseudopotential formalism and we validated our implementation using silicon as a test case. We examine the advantages and limitations of our method and describe promising future directions. © 2010 The American Physical Society. |
| spellingShingle | Giustino, F Cohen, M Louie, S GW method with the self-consistent Sternheimer equation |
| title | GW method with the self-consistent Sternheimer equation |
| title_full | GW method with the self-consistent Sternheimer equation |
| title_fullStr | GW method with the self-consistent Sternheimer equation |
| title_full_unstemmed | GW method with the self-consistent Sternheimer equation |
| title_short | GW method with the self-consistent Sternheimer equation |
| title_sort | gw method with the self consistent sternheimer equation |
| work_keys_str_mv | AT giustinof gwmethodwiththeselfconsistentsternheimerequation AT cohenm gwmethodwiththeselfconsistentsternheimerequation AT louies gwmethodwiththeselfconsistentsternheimerequation |