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An efficient algorithm for solving eigenvalue problems of the type HC = SCe or FC = SCe (1988)

Masamura, M.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 9 (1988), S. 257-268

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: An efficient algorithm for solving eigenvalue problems of type HC = SCe or FC = SCe is described. This algorithm is generally faster than conventional algorithms. That is to say, this algorithm is more than 1.8 times faster than Gram-Schmidt orthogonalization and about 8 times faster than Löwdin's S-1/2 method. This algorithm is beneficial for large molecules and molecules having a high degree of symmetry. In addition, this algorithm is more compact than conventional algorithms.

Additional Material: 3 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540090309

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