Generation of Lattice Wannier Functions via Maximum Localization
Eric J. Cockayne
A method is presented for generating approximate lattice Wannier functions (LWF) for lattice dynamics problems, using the dynamical matrix for a supercell as input. The lattice Wannier functions fit selected phonon frequencies and eigenvectors exactly, are orthonormal, and are optimized to be maximally localized. The method easily generalizes to the case where LWF centered on more than one distinct chemical species are desired, as well as the case of solid solutions. The method is successfully applied to a one-dimensional toy model.
Physical Review B (Condensed Matter and Materials Physics)