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Metric‐constrained variation method for atoms and molecules
Author(s) -
Morikawa Tetsuo
Publication year - 1978
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.560140309
Subject(s) - metric (unit) , generalization , variation (astronomy) , set (abstract data type) , energy (signal processing) , quantum , molecule , computational chemistry , mathematics , chemistry , physics , mathematical analysis , quantum mechanics , computer science , engineering , operations management , astrophysics , programming language
A new method is presented for the variational calculation of a set of vectors under the condition that the metric of the vectors remains unchanged through the process of variation. Application of this method to typical measures (energy, overlap, distance, etc.) in quantum chemistry gives rise to new variational equations, for which the solution yields the Löwdin symmetric orthonormalization, the Kashiwagi–Sasaki generalization, the symmetric deorthogonalization, and the Adams localization, etc.