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Energies of the first row atoms from quantum Monte Carlo.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Brown, Margaret D. Trail, J. R. Ríos, Pablo López Needs, Richard J. |
| Copyright Year | 2007 |
| Abstract | All-electron variational and diffusion quantum Monte Carlo calculations of the ground state energies of the first row atoms (from Li to Ne) are reported. The authors use trial wave functions of four types: single-determinant Slater-Jastrow wave functions, multideterminant Slater-Jastrow wave functions, single-determinant Slater-Jastrow wave functions with backflow transformations, and multideterminant Slater-Jastrow wave functions with backflow transformations. At the diffusion quantum Monte Carlo level and using their multideterminant Slater-Jastrow wave functions with backflow transformations, they recover 99% or more of the correlation energies for Li, Be, B, C, N, and Ne, 97% for O, and 98% for F. |
| Starting Page | 224110 |
| Ending Page | 224110 |
| Page Count | 1 |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://arxiv.org/pdf/1011.4343v1.pdf |
| PubMed reference number | 17581047v1 |
| Volume Number | 126 |
| Issue Number | 22 |
| Journal | The Journal of chemical physics |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Energy, Physics Leucaena pulverulenta Lithium Monte Carlo Method Ninety Nine Norepinephrine Unevaluable cell transformation |
| Content Type | Text |
| Resource Type | Article |
