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The self-consistent symmetrized OPW method with an application to crystalline selenium (1974)

Boehm, Juhani Von ; Krusius, Peter

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 8 (1974), S. 395-422

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: A review of the nonrelativistic self-consistent symmertrized orthogonalized-plane-wave (SCSOPW) method used for determining electronic energy bands in periodic solids is given. Working equations based on the full use of group theory at all stages are presented for elemental crystals. As an example the method is applied to the trigonal selenium crystal.

Zusätzliches Material: 5 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560080307

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