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Eigenvalue independent partitioning and direct minimization in self-consistent field theory

✍ Scribed by J.A.R. Coope; D.W. Sabo

Publisher: Elsevier Science
Year: 1977
Tongue: English
Weight: 351 KB
Volume: 45
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(77)80067-5

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✦ Synopsis

It is pointed out that the matrk eIements of a partitioning operator, f, introduced previously for constructing effective hamiltonians, provide natural sets of unconstrained and non-redundant variables in which to formulate self-consistent fieield theory. The elements offare complementary to corresponding eIements of the density matrix, the relation being essentially that between covariant and contravariant vectors. Some consequences for direct minimization SCF techniques are considered_

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