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An efficient algorithm for solving eigenvalue problems of the type HC = SCe or FC = SCe
Author(s) -
Masamura M.
Publication year - 1988
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540090309
Subject(s) - orthogonalization , eigenvalues and eigenvectors , algorithm , mathematics , divide and conquer eigenvalue algorithm , type (biology) , symmetry (geometry) , computer science , physics , quantum mechanics , ecology , biology , geometry
An efficient algorithm for solving eigenvalue problems of type HC = SCe or FC = SCe is described. This algorithm is generally faster than conventional algorithms. That is to say, this algorithm is more than 1.8 times faster than Gram‐Schmidt orthogonalization and about 8 times faster than Löwdin's S −1/2 method. This algorithm is beneficial for large molecules and molecules having a high degree of symmetry. In addition, this algorithm is more compact than conventional algorithms.