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New iterative scheme for a simultaneous calculation of m first eigenstates of a real symmetric matrix
Author(s) -
Gołȩiewski A.
Publication year - 1979
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.560150612
Subject(s) - eigenvalues and eigenvectors , scheme (mathematics) , matrix (chemical analysis) , wave function , simple (philosophy) , iterative method , basis (linear algebra) , function (biology) , spectrum (functional analysis) , basis function , mathematics , mathematical analysis , physics , algorithm , quantum mechanics , chemistry , geometry , philosophy , epistemology , chromatography , evolutionary biology , biology
A new iterative scheme for a simultaneous calculation of the m lowest eigenvalues together with their eigenvectors has been derived for a real symmetric matrix. The scheme is based on the orthogonal gradient method and is easy to use for large‐scale configuration‐interaction calculations of electronic wave functions. A variant of the scheme deals with nonorthogonal basis functions, which are particularly simple in the case of the bonded‐function method of Boys.