Partly occupied Wannier functions: Construction and applications

Research output: Contribution to journalJournal articleResearchpeer-review

243 Downloads (Pure)

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.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume72
Issue number12
Pages (from-to)125119
ISSN0163-1829
DOIs
Publication statusPublished - 2005

Bibliographical note

Copyright 2005 American Physical Society

Cite this