New concepts in bonded functions theory. I. alternative way of matrix elements evaluation |
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Authors: | A Golbiewski E Broclawik |
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Institution: | A. Gol?biewski,E. Broclawik |
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Abstract: | 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. |
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