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A new algorithm for the symmetric (Löwdin) orthonormalization
Author(s) -
Scharfenberg Peter
Publication year - 1977
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.560120506
Subject(s) - simplicity , inverse , algorithm , square (algebra) , computer science , mathematics , physics , quantum mechanics , geometry
A new method for the numerical calculation of (inverse) square roots of real symmetric matrices is proposed. Simplicity of the algorithm, good numerical accuracy, short computational time and the possibility to solve the problem in an ( n , n ) array are some of its features; in addition a new theoretical view on this problem is presented.