Accurate, efficient, and simple forces computed with quantum Monte Carlo methods

Simone Chiesa, D. M. Ceperley, Shiwei Zhang

Research output: Contribution to journalArticlepeer-review

Abstract

Computation of ionic forces using quantum Monte Carlo methods has long been a challenge. We introduce a simple procedure, based on known properties of physical electronic densities, to make the variance of the Hellmann-Feynman estimator finite. We obtain very accurate geometries for the molecules H 2, LiH, CH4, NH3, H2O, and HF, with a Slater-Jastrow trial wave function. Harmonic frequencies for diatomics are also in good agreement with experiment. An antithetical sampling method is also discussed for additional reduction of the variance.

Original languageEnglish (US)
Article number036404
JournalPhysical review letters
Volume94
Issue number3
DOIs
StatePublished - Jan 28 2005

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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