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Density matrix and wannier functions in terms of localized orbitals

Authors
Journal
Solid State Communications
0038-1098
Publisher
Elsevier
Publication Date
Volume
23
Issue
12
Identifiers
DOI: 10.1016/0038-1098(77)90716-5

Abstract

Abstract We discuss how to obtain the density matrix and Wannier functions in crystals, when localized functions are used as basis set. As a specific example we consider π bands in graphite and hexagonal BN and determine density matrix and Wannier functions. We also show that the cluster approach, together with some overall information on the band structure, leads to equivalent results.

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