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Elimination of Coulomb finite-size effects in quantum many-body simulations

A. J. Williamson, G. Rajagopal, R. J. Needs, L. M. Fraser, W. M. C. Foulkes, Y. Wang, and M.-Y. Chou
Phys. Rev. B 55, R4851(R) – Published 15 February 1997
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Abstract

A model interaction is introduced for quantum many-body simulations of Coulomb systems using periodic boundary conditions. The interaction gives much smaller finite size effects than the standard Ewald interaction and is also much faster to compute. Variational quantum Monte Carlo simulations of diamond-structure silicon with up to 1000 electrons demonstrate the effectiveness of our method.

  • Received 17 December 1996

DOI:https://doi.org/10.1103/PhysRevB.55.R4851

©1997 American Physical Society

Authors & Affiliations

A. J. Williamson, G. Rajagopal, and R. J. Needs

  • Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, United Kingdom

L. M. Fraser and W. M. C. Foulkes

  • The Blackett Laboratory, Imperial College, Prince Consort Road, London SW7 2BZ, United Kingdom

Y. Wang and M.-Y. Chou

  • School of Physics, Georgia Institute of Technology, Atlanta, GA 30332-0430

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Vol. 55, Iss. 8 — 15 February 1997

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