Physics – Condensed Matter – Materials Science
Scientific paper
1997-07-14
Physics
Condensed Matter
Materials Science
22 pages, two-column style with 4 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.phy
Scientific paper
10.1103/PhysRevB.56.12847
We discuss a method for determining the optimally-localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ``generalized Wannier functions'' we mean a set of localized orthonormal orbitals spanning the same space as the specified set of Bloch bands. Although we minimize a functional that represents the total spread sum_n [
Marzari Nicola
Vanderbilt David
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