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American Institute of Physics, The Journal of Chemical Physics, 5(95), p. 3467

DOI: 10.1063/1.460849

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Nonlocal pseudopotentials and diffusion Monte Carlo

Journal article published in 1991 by Luboš Mitáš, Eric L. Shirley ORCID, David M. Ceperley ORCID
This paper is available in a repository.
This paper is available in a repository.

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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 Si2 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.