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.
Maximally localized Wannier functions for simulations with supercells of general symmetry
SILVESTRELLI, PIER LUIGI
1999
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.File in questo prodotto:
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