Fixed-node errors in real space quantum Monte Carlo at high densities: closed-shell atomic correlation energies
Fuente:
arXiv
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866916289639874560 |
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| author | Mitas, Lubos |
| author_facet | Mitas, Lubos |
| contents | We consider non-relativistic electron correlation energies of heavy noble gas atoms including the superheavy element Og. The corresponding data enables us to quantify fixed-node errors in real space quantum Monte Carlo methods as a function of the atomic number $Z$. We confirm that single-reference trial function nodes lead to an overall trend of mild decrease in recovered correlation energy with the increasing $Z$. This agrees with our previous study that has shown increasing fixed-node biases with the increasing electron density. We also estimate the value of the linear term in the asymptotic expansion of the atomic correlation energy. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_11083 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Fixed-node errors in real space quantum Monte Carlo at high densities: closed-shell atomic correlation energies Mitas, Lubos Strongly Correlated Electrons We consider non-relativistic electron correlation energies of heavy noble gas atoms including the superheavy element Og. The corresponding data enables us to quantify fixed-node errors in real space quantum Monte Carlo methods as a function of the atomic number $Z$. We confirm that single-reference trial function nodes lead to an overall trend of mild decrease in recovered correlation energy with the increasing $Z$. This agrees with our previous study that has shown increasing fixed-node biases with the increasing electron density. We also estimate the value of the linear term in the asymptotic expansion of the atomic correlation energy. |
| title | Fixed-node errors in real space quantum Monte Carlo at high densities: closed-shell atomic correlation energies |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2406.11083 |