1994/07/28 by R. W. Nunes, David Vanderbilt
Physics and Astronomy · #cond-mat
paper · pdf · doi:10.1103/physrevb.50.17611
11 pages + 2 postcript figures at the end (search for -cut here )
arxiv created 1994/07/28 · arxiv updated 2009/11/30
We present a generalization of the Li, Nunes and Vanderbilt density-matrix method to the case of a non-orthogonal 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.