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Optimization with a direct search for orbital localization

✍ Scribed by Tatsuji Sano; Susumu Narita; Yasumasa J. I'Haya

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
457 KB
Volume
138
Category
Article
ISSN
0009-2614

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✦ Synopsis

Two direct-search approaches to obtain the SCF solution for a true maximum of the self-repulsion energy with energy-localized orbitals are proposed: an approach based on the level-shifted second-order method and another approach based on scaling of the orbital transformation vector to obtain an approximate solution for a true maximum. The latter is more advantageous to obtain convergence for large systems. Both methods involve calculation of the exact self-repulsion energy hypersurface in the controlling parameter space via a set of unitary transformations and selection of the unitary transformation which increases the self-repulsion energy. These approaches are found to converge efliciently even when started from a point far from convergence.

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