Dissemin is shutting down on January 1st, 2025

Published in

American Physical Society, Physical Review B (Condensed Matter), 19(44), p. 10929-10932, 1991

DOI: 10.1103/physrevb.44.10929

Links

Tools

Export citation

Search in Google Scholar

Cohesive energy of silicon by the Green’s-function Monte Carlo method

Journal article published in 1991 by X.-P. Li, Dm M. Ceperley ORCID, Richard M. Martin
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Green circle
Published version: archiving allowed
Data provided by SHERPA/RoMEO

Abstract

The total energy of diamond-structure silicon is calculated by a fixed-node Green’s-function Monte Carlo method using a pseudo-Hamiltonian to eliminate the core electrons. This demonstrates the feasibility of calculating properties of solids with the quantum Monte Carlo method, since the statistical error for a supercell of 64 atoms is <0.02 eV/atom. The agreement with experiment, although good, is limited by the accuracy of the pseudo-Hamiltonian. We find that the correlation energy is improved over a variational pair-product trial function by 0.34 eV/atom in the solid compared with 0.21 eV in the free atom.