Variational procedure for symmetry-adapted Wannier functions
- 28 September 1979
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 12 (18) , 3661-3675
- https://doi.org/10.1088/0022-3719/12/18/010
Abstract
An alternative derivation of the basic variational principle for Wannier functions is presented and combined with the symmetry properties so as to obtain a generalisation of the equations given by Koster (1953). An LCAO procedure for the solution of these equations is discussed and the outcome of such a procedure is compared with the Bloch functions obtained from a conventional LCAO calculation of the band structure.Keywords
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