Efficient plane-wave approach to generalized Kohn-Sham density-functional theory of solids with mixed deterministic/stochastic exchange
Fuente:
arXiv
Guardado en:
| Autores principales: | , , , , |
|---|---|
| Formato: | Preprint |
| Publicado: |
2025
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| _version_ | 1866916943736340480 |
|---|---|
| author | Allen, Tucker Li, Barry Y. Duong, Tim Williams, Kajsa Neuhauser, Daniel |
| author_facet | Allen, Tucker Li, Barry Y. Duong, Tim Williams, Kajsa Neuhauser, Daniel |
| contents | An efficient mixed deterministic/sparse-stochastic plane-wave approach is developed for bandstructure calculations of large supercell periodic generalized-Kohn-Sham density functional theory, for any hybrid-exchange density functional. The method works for very large elementary cells and supercells, and we benchmark it on covalently bonded solids and molecular crystals with nonbonded interactions, for supercells of up to 33,000 atoms. Memory and CPU requirements scale with supercell size quasi-linearly. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_07538 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Efficient plane-wave approach to generalized Kohn-Sham density-functional theory of solids with mixed deterministic/stochastic exchange Allen, Tucker Li, Barry Y. Duong, Tim Williams, Kajsa Neuhauser, Daniel Materials Science Chemical Physics An efficient mixed deterministic/sparse-stochastic plane-wave approach is developed for bandstructure calculations of large supercell periodic generalized-Kohn-Sham density functional theory, for any hybrid-exchange density functional. The method works for very large elementary cells and supercells, and we benchmark it on covalently bonded solids and molecular crystals with nonbonded interactions, for supercells of up to 33,000 atoms. Memory and CPU requirements scale with supercell size quasi-linearly. |
| title | Efficient plane-wave approach to generalized Kohn-Sham density-functional theory of solids with mixed deterministic/stochastic exchange |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2503.07538 |