Maximally localized Wannier functions for simulations with supercells of general symmetry

SILVESTRELLI, PIER LUIGI

Publication date

January 1999

DOI

10.1103/PhysRevB.59.9703

Publisher

American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704

ISSN

0163-1829

Abstract

The maximally localized Wannier function method, in the version specifically developed to study disordered and isolated systems with simple-cubic supercells, is generalized for applications with supercells of general symmetry. Analysis of the localized Wannier functions in the water molecule demonstrates the effectiveness of the new algorithm

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Maximally localized Wannier functions for simulations with supercells of general symmetry

Abstract

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Maximally localized Wannier functions for simulations with supercells of general symmetry

Abstract

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