Variational Quantum Monte Carlo Nonlocal Pseudopotential Approach to Solids: Cohesive and Structural Properties of Diamond

S. Fahy; X. W. Wang; Steven G. Louie

doi:10.1103/PhysRevLett.61.1631

Variational Quantum Monte Carlo Nonlocal Pseudopotential Approach to Solids: Cohesive and Structural Properties of Diamond

S. Fahy, X. W. Wang, and Steven G. Louie

Phys. Rev. Lett. 61, 1631 – Published 3 October 1988

Abstract

A new method of calculating total energies of solids which uses nonlocal pseudopotentials in conjunction with the variational quantum Monte Carlo approach is presented. By use of pseudopotentials, the large fluctuations of the energies in the core region of the atoms which occur in quantum Monte Carlo all-electron calculations are avoided. The method is applied to calculate the binding energy and structural properties of diamond. The results are in excellent agreement with experiment.

Received 3 June 1988

DOI:https://doi.org/10.1103/PhysRevLett.61.1631

Authors & Affiliations

S. Fahy, X. W. Wang, and Steven G. Louie

Department of Physics, University of California, Berkeley, California 94720
Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720