Density-matrix electronic-structure method with linear system-size scaling

X.-P. Li, R. W. Nunes, and David Vanderbilt
Phys. Rev. B 47, 10891 – Published 15 April 1993
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Abstract

We introduce a method for the solution of the electronic-structure problem in the independent-electron approximation. The method is based upon a variational solution for the density matrix, which is truncated to zero beyond a real-space radius Rc, and becomes exact as Rc→∞. Most importantly, the computer time scales only linearly with system size. The method is tested in the context of tight-binding models in one and three dimensions.

  • Received 27 July 1992

DOI:https://doi.org/10.1103/PhysRevB.47.10891

©1993 American Physical Society

Authors & Affiliations

X.-P. Li, R. W. Nunes, and David Vanderbilt

  • Department of Physics and Astronomy, Rutgers University, P.O. Box 849, Piscataway, New Jersey 08855-0849

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Issue

Vol. 47, Iss. 16 — 15 April 1993

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