Maximally-localized Wannier functions in perovskites: Cubic BaTiO3
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Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization. Nonorthogonal generaliz ...
wannier90 is a program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWFs in real spac ...
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We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWF in re ...
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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 Blo ...
