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Controlled orthogonalization of localized orbitals
Author(s) -
Pipek J.
Publication year - 1985
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.560270503
Subject(s) - orthogonalization , atomic orbital , basis (linear algebra) , convergence (economics) , stability (learning theory) , contrast (vision) , statistical physics , mathematics , electron , computational chemistry , computer science , algorithm , physics , chemistry , quantum mechanics , geometry , artificial intelligence , machine learning , economics , economic growth
The electron correlation theories for extended systems require an orthogonal and at the same time well‐localized virtual orbital system. An iterative method is suggested, by which extremely nonorthogonal basis sets can be orthogonalized without destroying the localization, in contrast to other well‐known procedures. With the help of a general formulation of the problem not only the localization but other properties can be achieved as well. The method is compared to Löwdin's orthogonalization. Calculations for model and real systems were carried out and the convergence properties and the stability of the fixed points of the iterative procedure were investigated.