A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations

Authors
Zicovich-Wilson, CM Dovesi, R Saunders, VR
Citation
Cm. Zicovich-wilson et al., A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations, J CHEM PHYS, 115(21), 2001, pp. 9708-9719
Citations number
65
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
115
Issue
21
Year of publication
2001
Pages
9708 - 9719
Database
ISI
SICI code
0021-9606(200112)115:21<9708:AGMTOW>2.0.ZU;2-S
Abstract
A method for obtaining spatially localized crystalline orbitals starting fr om delocalized Bloch functions is proposed. The method, that has been imple mented in the LCAO CRYSTAL code, is intrinsic and general for nonconducting systems, and provides a set of well localized Wannier functions that can b e used for applications that take advantage of their localized character. E xamples are given that illustrate the performances and efficiency of the pr oposed scheme. (C) 2001 American Institute of Physics.