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New concepts in bonded functions theory. I. alternative way of matrix elements evaluation
Author(s) -
Golȩbiewski A.,
Broclawik E.
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.560270510
Subject(s) - hamiltonian (control theory) , matrix (chemical analysis) , scheme (mathematics) , mathematics , computer science , hamiltonian matrix , algorithm , algebra over a field , computational chemistry , physics , pure mathematics , materials science , mathematical optimization , quantum mechanics , chemistry , mathematical analysis , symmetric matrix , composite material , eigenvalues and eigenvectors
A new method of evaluation of energy matrix elements has been derived for bonded functions of Boys and a spinless Hamiltonian. In configuration‐driven CI algorithm the new approach is two to four times faster than the original Reeves' one, the relative speed depending on the case. In integral‐driven CI the new approach is about 10 to 12 times faster than the equivalent approach based on the Reeves' scheme.