Quantum Monte Carlo Investigation of Exchange and Correlation in Silicon

Randolph Q. Hood, M. Y. Chou, A. J. Williamson, G. Rajagopal, R. J. Needs, and W. M. C. Foulkes
Phys. Rev. Lett. 78, 3350 – Published 28 April 1997
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Abstract

Realistic many-body wave functions for diamond-structure silicon are constructed for different values of the Coulomb coupling constant. The coupling-constant-integrated pair correlation function, the exchange-correlation hole, and the exchange-correlation energy density are calculated and compared with those obtained from the local density and average density approximations. We draw conclusions about the reasons for the success of the local density approximation and suggest a method for testing the effectiveness of exchange-correlation functionals.

  • Received 9 September 1996

DOI:https://doi.org/10.1103/PhysRevLett.78.3350

©1997 American Physical Society

Authors & Affiliations

Randolph Q. Hood1, M. Y. Chou1, A. J. Williamson2, G. Rajagopal2, R. J. Needs2, and W. M. C. Foulkes3

  • 1School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332-0430
  • 2Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, United Kingdom
  • 3The Blackett Laboratory, Imperial College, Prince Consort Road, London SW7 2BZ, United Kingdom

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Issue

Vol. 78, Iss. 17 — 28 April 1997

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