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arxiv: 1011.4343 · v1 · pith:QEB6NLEUnew · submitted 2010-11-19 · ❄️ cond-mat.mtrl-sci · physics.chem-ph

Energies of the first row atoms from quantum Monte Carlo

classification ❄️ cond-mat.mtrl-sci physics.chem-ph
keywords wavefunctionsslater-jastrowcarlomontequantumatomsbackflowdeterminant
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All-electron variational and diffusion quantum Monte Carlo calculations of the ground state energies of the first row atoms (Li to Ne) are reported. We use trial wavefunctions of four types: single determinant Slater-Jastrow wavefunctions; multi-determinant Slater-Jastrow wavefunctions; single determinant Slater-Jastrow wavefunctions with backflow transformations; multi-determinant Slater-Jastrow wavefunctions with backflow transformations. At the diffusion quantum Monte Carlo level and using our best trial wavefunctions we recover 99% or more of the correlation energy for Li, Be, B, C, N, and Ne, 97% for O, and 98% for F.

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