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APS » Journals » Phys. Rev. B » Volume 44 » Issue 19
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Phys. Rev. B 44, 10929–10932 (1991)

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

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X.-P. Li
Department of Physics and Material Research Laboratory, University of Illinois at Urbana-Champaign, 1110 West Green Street, Urbana, Illinois 61801

D. M. Ceperley
Department of Physics and National Center for Superconducting Applications, University of Illinois at Urbana-Champaign, 1110 West Green Street, Urbana, Illinois 61801

Richard M. Martin
Department of Physics and Material Research Laboratory, University of Illinois at Urbana-Champaign, 1110 West Green Street, Urbana, Illinois 61801

Received 19 July 1991; published in the issue dated 15 November 1991

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.

© 1991 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.44.10929
DOI:
10.1103/PhysRevB.44.10929
PACS:
71.10.+x, 61.50.Lt
 
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