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Convergence behavior of some orbital optimization procedures
Author(s) -
Bhattacharyya Sankar Prasad,
Mukherjee Debashis,
Bhattacharyya Debendra Madhab,
Khan Priyotosh
Publication year - 1982
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560220408
Subject(s) - orthonormality , convergence (economics) , scaling , simple (philosophy) , mathematics , computer science , mathematical optimization , physics , orthonormal basis , geometry , quantum mechanics , philosophy , epistemology , economics , economic growth
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.