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The MC SCF problem and simulated annealing strategy of global minimization

✍ Scribed by P. Dutta; S.P. Bhattacharyya

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 554 KB
Volume: 199
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)80065-j

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✦ Synopsis

It is demonstrated that the method of simulated annealing can be successfully used for constructing an algorithm for solving the self-consistent field or the more general multi-configuration self-consistent field problems. It is shown that the simulated annealing based calculations do not encounter any difficulty even when a pathological divergence cripples a first-order MC SCF method. Applicability of the simulated annealing based strategy in solving general nonlinear matrix equations even in the presence of strong coupling is demonstrated in a model problem.

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