Energies of the first row atoms from quantum Monte Carlo.
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.
Brown
M D
MD
Theory of Condensed Matter Group, Cavendish Laboratory, J.J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom.
Trail
J R
JR
Ríos
P López
PL
Needs
R J
RJ