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

Research output: Contribution to journalJournal article

Published

  • Neil Drummond
  • P. Lopez Rios
  • A. Ma
  • J. R. Trail
  • G. G. Spink
  • M. D. Towler
  • R. J. Needs
Article number224104
Journal publication date2006
JournalJournal of Chemical Physics
Journal number22
Volume124
Number of pages6
Original languageEnglish

Abstract

We report all-electron and pseudopotential calculations of the ground-state energies 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.