Quasi-Particle Self-Consistent $GW$ for Molecules
Fuente:
arXiv
Salvato in:
| Autori principali: | , , , , , |
|---|---|
| Natura: | Preprint |
| Pubblicazione: |
2024
|
| Soggetti: | |
| Accesso online: | |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne!!
|
| _version_ | 1866917635245998080 |
|---|---|
| author | Kaplan, F. Harding, M. E. Seiler, C. Weigend, F. Evers, F. van Setten, M. J. |
| author_facet | Kaplan, F. Harding, M. E. Seiler, C. Weigend, F. Evers, F. van Setten, M. J. |
| contents | We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against high-level quantum chemistry computations (coupled-cluster theory) and experimental results using a representative set of molecules. Furthermore, we compare the qsGW approach for five molecules relevant for organic photovoltaics to self-consistent GW results (scGW) and analyze the effects of the self-consistency on the ground state density by comparing calculated dipole moments to their experimental values. We show that qsGW makes a significant improvement over conventional G0W0 and that partially self-consistent flavors (in particular evGW) can be excellent alternatives. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2404_06415 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Quasi-Particle Self-Consistent $GW$ for Molecules Kaplan, F. Harding, M. E. Seiler, C. Weigend, F. Evers, F. van Setten, M. J. Chemical Physics Materials Science We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against high-level quantum chemistry computations (coupled-cluster theory) and experimental results using a representative set of molecules. Furthermore, we compare the qsGW approach for five molecules relevant for organic photovoltaics to self-consistent GW results (scGW) and analyze the effects of the self-consistency on the ground state density by comparing calculated dipole moments to their experimental values. We show that qsGW makes a significant improvement over conventional G0W0 and that partially self-consistent flavors (in particular evGW) can be excellent alternatives. |
| title | Quasi-Particle Self-Consistent $GW$ for Molecules |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2404.06415 |