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Maximally localizedWannier functions:Theory andapplications Nicola MarzariArash A. MostofiJonathan R. Yates2012 год

Maximally localized Wannier functions: Theory and applications
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Аннотация: 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 realized by families of transformations in a continuous space of unitary matrices, carrying a large degree of arbitrariness. Since 1997, methods have been developed that allow one to iteratively transform the extended Bloch orbitals of a first-principles calculation into a unique set of maximally localized Wannier functions, accomplishing the solid-state equivalent of constructing localized molecular orbitals, or ``Boys orbitals'' as previously known from the chemistry literature. These developments are reviewed here, and a survey of the applications of these methods is presented. This latter includes a description of their use in analyzing the nature of chemical bonding, or as a local probe of phenomena related to electric polarization and orbital magnetization. Wannier interpolation schemes are also reviewed, by which quantities computed on a coarse reciprocal-space mesh can be used to interpolate onto much finer meshes at low cost, and applications in which Wannier functions are used as efficient basis functions are discussed. Finally the construction and use of Wannier functions outside the context of electronic-structure theory is presented, for cases that include phonon excitations, photonic crystals, and cold-atom optical lattices.
Год издания: 2012
Авторы: Nicola Marzari, Arash A. Mostofi, Jonathan R. Yates, Ivo Souza, David Vanderbilt
Издательство: American Physical Society
Источник: Reviews of Modern Physics
Ключевые слова: Advanced Chemical Physics Studies, Molecular Junctions and Nanostructures, Surface and Thin Film Phenomena
Другие ссылки: Reviews of Modern Physics (HTML)
arXiv (Cornell University) (PDF)
arXiv (Cornell University) (HTML)
DIGITAL.CSIC (Spanish National Research Council (CSIC)) (PDF)
DIGITAL.CSIC (Spanish National Research Council (CSIC)) (HTML)
arXiv (Cornell University) (PDF)
arXiv (Cornell University) (HTML)
CiteSeer X (The Pennsylvania State University) (PDF)
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