Partly occupied Wannier functions: Construction and applications
Abstract
We have developed a practical scheme to construct partly occupied, maximally localized Wannier functions (WFs) for a wide range of systems. We explain and demonstrate how the inclusion of selected unoccupied states in the definition of the WFs can improve both their localization and symmetry properties. A systematic selection of the relevant unoccupied states is achieved by minimizing the spread of the resulting WFs. The method is applied to a silicon cluster, a copper crystal, and a Cu(100) surface with nitrogen adsorbed. In all cases we demonstrate the existence of a set of WFs with particularly good localization and symmetry properties, and we show that this set of WFs is characterized by a maximal average localization.
Cite
@article{arxiv.cond-mat/0506487,
title = {Partly occupied Wannier functions: Construction and applications},
author = {K. S. Thygesen and L. B. Hansen and K. W. Jacobsen},
journal= {arXiv preprint arXiv:cond-mat/0506487},
year = {2009}
}
Comments
12 pages, 14 figures