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Density matrix equation for crystals (1983)

Frishberg, C. ; Massa, L.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 23 (1983), S. 85-89

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: An idempotent density matrix in which the orbitals are expanded in Bloch sums is used in the density matrix equation for ρ1(1,1′) to obtain an equation appropriate for a crystal. The general equation is presented as well as its simplification for the single-cell approximation and the nearest-neighbor approximation.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560230110

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