Energies of the first row atoms from quantum Monte Carlo

Details Energies of the first row atoms from quantum Monte Carlo Energies of the first row atoms from quantum Monte Carlo

2010-11-19

arxiv.org/abs/1011.4343v1

J. Chem. Phys. 126, 224110 (2007)

Physics

Condensed Matter

Materials Science

6 pages, 4 figures

Scientific paper

10.1063/1.2743972

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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