Variational quantum Monte Carlo nonlocal pseudopotential approach to solids: Cohesive and structural properties of diamond

Journal Article · Mon Oct 03 00:00:00 EDT 1988 · Phys. Rev. Lett.; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.61.1631· OSTI ID:6932325

Fahy, S; Wang, X W; Louie, S G

A new method of calculating total energies of solids using 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.

• Research Organization: Department of Physics, University of California, Berkeley, California 94720
• OSTI ID: 6932325
• Journal Information: Phys. Rev. Lett.; (United States), Vol. 61:14
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
DIAMONDS
BINDING ENERGY
CRYSTAL STRUCTURE
CALCULATION METHODS
FLUCTUATIONS
MANY-BODY PROBLEM
MONTE CARLO METHOD
TOTAL ENERGY SYSTEMS
VARIATIONAL METHODS
CARBON
ELEMENTAL MINERALS
ELEMENTS
ENERGY
ENERGY SYSTEMS
MINERALS
NONMETALS
VARIATIONS
360603* - Materials- Properties
360602 - Other Materials- Structure & Phase Studies