Energies of the first row atoms from quantum Monte Carlo
arXiv:1011.4343 · doi:10.1063/1.2743972
Abstract
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.
6 pages, 4 figures
References in corpus (5)
- Jastrow correlation factor for atoms, molecules, and solids
- Inhomogeneous backflow transformations in quantum Monte Carlo calculations
- Ground state wave function and energy of the lithium atom
- All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe
- Quantum Monte Carlo study of the Ne atom and the Ne+ ion
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