Nonlocal pseudopotentials and diffusion Monte Carlo

Luboš Mitáš, Eric L. Shirley, David M. Ceperley

Research output: Contribution to journalArticlepeer-review

Abstract

We have applied the technique of evaluating a nonlocal pseudopotential with a trial function to give an approximate, local many-body pseudopotential which was used in a valence-only diffusion Monte Carlo (DMC) calculation. The pair and triple correlation terms in the trial function have been carefully optimized to minimize the effect of the locality approximation. We discuss the accuracy and computational demands of the nonlocal pseudopotential evaluation for the DMC method. Calculations of Si, Sc, and Cu ionic and atomic states and the Si 2 dimer are reported. In most cases ∼90% of the correlation energy was recovered at the variational level and excellent estimations of the ground state energies were obtained by the DMC simulations. The small statistical error allowed us to determine the quality of the assumed pseudopotentials by comparison of the DMC results with experimental values.

Original languageEnglish (US)
Pages (from-to)3467-3475
Number of pages9
JournalThe Journal of Chemical Physics
Volume95
Issue number5
DOIs
StatePublished - 1991

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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