Reducing the time-step errors in diffusion Monte Carlo
Fuente:
arXiv
Guardado en:
| Autores principales: | , , |
|---|---|
| Formato: | Preprint |
| Publicado: |
2023
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| _version_ | 1866909137573511168 |
|---|---|
| author | Anderson, Tyler A. Per, Manolo C. Umrigar, C. J. |
| author_facet | Anderson, Tyler A. Per, Manolo C. Umrigar, C. J. |
| contents | We modify the reweighting factor of the projector used in diffusion Monte Carlo to reduce the time-step error of the total energy. Further, we present a reweighting scheme that has the desirable feature that it is exactly size-consistent, i.e, the energy of a system containing widely separated fragments is the same as the sum of the energies of the individual fragments. The practical utility of the latter improvement is that it reduces the time-step error of the binding energies of some weakly interacting systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2312_01526 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Reducing the time-step errors in diffusion Monte Carlo Anderson, Tyler A. Per, Manolo C. Umrigar, C. J. Chemical Physics We modify the reweighting factor of the projector used in diffusion Monte Carlo to reduce the time-step error of the total energy. Further, we present a reweighting scheme that has the desirable feature that it is exactly size-consistent, i.e, the energy of a system containing widely separated fragments is the same as the sum of the energies of the individual fragments. The practical utility of the latter improvement is that it reduces the time-step error of the binding energies of some weakly interacting systems. |
| title | Reducing the time-step errors in diffusion Monte Carlo |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2312.01526 |