Generalization of the density-matrix method to a nonorthogonal basis

R. W. Nunes and David Vanderbilt
Phys. Rev. B 50, 17611 – Published 15 December 1994
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Abstract

We present a generalization of the Li, Nunes, and Vanderbilt density-matrix method to the case of a nonorthogonal set of basis functions. A representation of the real-space density matrix is chosen in such a way that only the overlap matrix, and not its inverse, appears in the energy functional. The generalized energy functional is shown to be variational with respect to the elements of the density matrix, which typically remains well localized.

  • Received 28 July 1994

DOI:https://doi.org/10.1103/PhysRevB.50.17611

©1994 American Physical Society

Authors & Affiliations

R. W. Nunes and David Vanderbilt

  • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08855-0849

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Issue

Vol. 50, Iss. 23 — 15 December 1994

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