2 papers
cond-mat.mtrl-sci2005
Partly occupied Wannier functions: Construction and applications
K. S. Thygesen, L. B. Hansen, K. W. Jacobsen
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 inclu…
cond-mat.mtrl-sci2004
Partly Occupied Wannier Functions
K. S. Thygesen, L. B. Hansen, K. W. Jacobsen
We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WF…