GW with hybrid functionals for large molecular systems
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arXiv
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| Auteurs principaux: | , , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866910865754685440 |
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| author | Allen, Tucker Nguyen, Minh Neuhauser, Daniel |
| author_facet | Allen, Tucker Nguyen, Minh Neuhauser, Daniel |
| contents | A low-cost approach for stochastically sampling static exchange during TDHF-type propagation is presented. This enables the use of an excellent hybrid DFT starting point for stochastic GW quasiparticle energy calculations. Generalized Kohn-Sham molecular orbitals and energies, rather than those of a local-DFT calculation, are used for building the Green's function and effective Coulomb interaction. The use of an optimally tuned hybrid diminishes the starting point dependency in one-shot stochastic GW, effectively avoiding the need for self-consistent GW iterations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_12306 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | GW with hybrid functionals for large molecular systems Allen, Tucker Nguyen, Minh Neuhauser, Daniel Chemical Physics A low-cost approach for stochastically sampling static exchange during TDHF-type propagation is presented. This enables the use of an excellent hybrid DFT starting point for stochastic GW quasiparticle energy calculations. Generalized Kohn-Sham molecular orbitals and energies, rather than those of a local-DFT calculation, are used for building the Green's function and effective Coulomb interaction. The use of an optimally tuned hybrid diminishes the starting point dependency in one-shot stochastic GW, effectively avoiding the need for self-consistent GW iterations. |
| title | GW with hybrid functionals for large molecular systems |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2405.12306 |