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New iterative scheme for a simultaneous calculation of m first eigenstates of a real symmetric matrix (1979)

Gołȩiewski, A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 15 (1979), S. 693-700

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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: A new iterative scheme for a simultaneous calculation of the m lowest eigenvalues together with their eigenvectors has been derived for a real symmetric matrix. The scheme is based on the orthogonal gradient method and is easy to use for large-scale configuration-interaction calculations of electronic wave functions. A variant of the scheme deals with nonorthogonal basis functions, which are particularly simple in the case of the bonded-function method of Boys.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560150612

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