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.

DENSITY MATRIX AND WANNIER FUNCTIONS IN TERMS OF LOCALIZED ORBITALS

GROSSO, GIUSEPPE;
1977

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.
Andreoni, W; Grosso, Giuseppe; PASTORI PARRAVICINI, G.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11568/1843
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