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Variational Quantum Monte Carlo Calculation of Materials Properties

Published online by Cambridge University Press:  28 February 2011

Steven G. Louie
Steven G. Louie*
Affiliation:
Department of Physics, University of California at Berkeley, and Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory Berkeley, California 94720 USA
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Abstract

A new method of calculating the total energy and other ground-state properties of solids which employs nonlocal pseudopotentials in conjunction with the variational quantum Monte Carlo approach is presented. Valence electron correlations are treated using the exact interaction with a correlated many-electron wavefunction of the Jastrow-Slater form. The use of pseudopotentials for the electron-ion interaction removes from the problem the large fluctuations of electron energies in the core region which occur in quantum Monte Carlo all-electron schemes. We discuss calculation of the cohesive energy and structural properties of diamond and graphite and the ionization energy and electron affinity of atoms using the present approach. The results are in excellent agreement with experiment.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 3
Copyright
Copyright © Materials Research Society 1989

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References

Refernences

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