Dynamical downfolding for localized quantum states
Abstract We introduce an approach to treat localized correlated electronic states in the otherwise weakly correlated host medium. Here, the environment is dynamically downfolded on the correlated subspace. It is captured via renormalization of one and two quasiparticle interaction terms which are ev...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2023-07-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-023-01078-5 |
| _version_ | 1797774054207258624 |
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| author | Mariya Romanova Guorong Weng Arsineh Apelian Vojtěch Vlček |
| author_facet | Mariya Romanova Guorong Weng Arsineh Apelian Vojtěch Vlček |
| author_sort | Mariya Romanova |
| collection | DOAJ |
| description | Abstract We introduce an approach to treat localized correlated electronic states in the otherwise weakly correlated host medium. Here, the environment is dynamically downfolded on the correlated subspace. It is captured via renormalization of one and two quasiparticle interaction terms which are evaluated using many-body perturbation theory. We outline the strategy on how to take the dynamical effects into account by going beyond the static limit approximation. Further, we introduce an efficient stochastic implementation that enables treating the host environment with a large number of electrons at a minimal computational cost. For a small explicitly correlated subspace, the dynamical effects are critical. We demonstrate the methodology by reproducing optical excitations in the negatively charged NV center defect in diamond, that agree with experimental results. |
| first_indexed | 2024-03-12T22:15:21Z |
| format | Article |
| id | doaj.art-d6382e249148439bba72ad530545dab0 |
| institution | Directory Open Access Journal |
| issn | 2057-3960 |
| language | English |
| last_indexed | 2024-03-12T22:15:21Z |
| publishDate | 2023-07-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj.art-d6382e249148439bba72ad530545dab02023-07-23T11:20:31ZengNature Portfolionpj Computational Materials2057-39602023-07-01911910.1038/s41524-023-01078-5Dynamical downfolding for localized quantum statesMariya Romanova0Guorong Weng1Arsineh Apelian2Vojtěch Vlček3Department of Chemistry and Biochemistry, University of CaliforniaDepartment of Chemistry and Biochemistry, University of CaliforniaDepartment of Materials, University of CaliforniaDepartment of Chemistry and Biochemistry, University of CaliforniaAbstract We introduce an approach to treat localized correlated electronic states in the otherwise weakly correlated host medium. Here, the environment is dynamically downfolded on the correlated subspace. It is captured via renormalization of one and two quasiparticle interaction terms which are evaluated using many-body perturbation theory. We outline the strategy on how to take the dynamical effects into account by going beyond the static limit approximation. Further, we introduce an efficient stochastic implementation that enables treating the host environment with a large number of electrons at a minimal computational cost. For a small explicitly correlated subspace, the dynamical effects are critical. We demonstrate the methodology by reproducing optical excitations in the negatively charged NV center defect in diamond, that agree with experimental results.https://doi.org/10.1038/s41524-023-01078-5 |
| spellingShingle | Mariya Romanova Guorong Weng Arsineh Apelian Vojtěch Vlček Dynamical downfolding for localized quantum states npj Computational Materials |
| title | Dynamical downfolding for localized quantum states |
| title_full | Dynamical downfolding for localized quantum states |
| title_fullStr | Dynamical downfolding for localized quantum states |
| title_full_unstemmed | Dynamical downfolding for localized quantum states |
| title_short | Dynamical downfolding for localized quantum states |
| title_sort | dynamical downfolding for localized quantum states |
| url | https://doi.org/10.1038/s41524-023-01078-5 |
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