All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe

Details All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe

2008-01-17

arxiv.org/abs/0801.2736v1

A. Ma et al., Phys. Rev. E 71, 066704 (2005)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevE.71.066704

We report all-electron variational and diffusion quantum Monte Carlo (VMC and DMC) calculations for the noble gas atoms He, Ne, Ar, Kr, and Xe. The calculations were performed using Slater-Jastrow wave functions with Hartree-Fock single-particle orbitals. The quality of both the optimized Jastrow factors and the nodal surfaces of the wave functions declines with increasing atomic number Z, but the DMC calculations are tractable and well behaved in all cases. We discuss the scaling of the computational cost of DMC calculations with Z.

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