Quantum Monte Carlo study of the Ne atom and the Ne+ ion

Details Quantum Monte Carlo study of the Ne atom and the Ne+ ion Quantum Monte Carlo study of the Ne atom and the Ne+ ion

2008-01-02

arxiv.org/abs/0801.0372v1

J. Chem. Phys. 124, 224104 (2006)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1063/1.2204600

We report all-electron and pseudopotential calculations of the ground-stateenergies of the neutral Ne atom and the Ne+ ion using the variational and diffusion quantum Monte Carlo (DMC) methods. We investigate different levels of Slater-Jastrow trial wave function: (i) using Hartree-Fock orbitals, (ii) using orbitals optimized within a Monte Carlo procedure in the presence of a Jastrow factor, and (iii) including backflow correlations in the wave function. Small reductions in the total energy are obtained by optimizing the orbitals, while more significant reductions are obtained by incorporating backflow correlations. We study the finite-time-step and fixed-node biases in the DMC energy and show that there is a strong tendency for these errors to cancel when the first ionization potential (IP) is calculated. DMC gives highly accurate values for the IP of Ne at all the levels of trial wave function that we have considered.

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