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Convergence behavior of some orbital optimization procedures

✍ Scribed by Sankar Prasad Bhattacharyya; Debashis Mukherjee; Debendra Madhab Bhattacharyya; Priyotosh Khan

Publisher: John Wiley and Sons
Year: 1982
Tongue: English
Weight: 365 KB
Volume: 22
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560220408

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Sources of occasional convergence problems in our recently proposed algorithm for orthonormality constrained orbital optimization in SCF calculation, as well as in the partly equivalent orthogonal gradient method, are traced and remedial measures are suggested. A simple scaling technique for accelerating convergence in the related orthogonal gradient method is tested.

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