Maximally localized Wannier functions: Theory and applications

The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced by Gregory Wannier in 1937. The connection between the Bloch and Wannier representations is...

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Main Authors: Marzari, N, Mostofi, A, Yates, J, Souza, I, Vanderbilt, D
格式: Journal article
出版: 2012