The conjugate gradient method applied to the direct second-order minimization of energy |
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| Authors: | Ida Vandoni Ermanno Gianinetti |
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| Affiliation: | Facoltá di Scienze M.F.N., Universitá degli Studi di Milano, 20133 Milan, Italy |
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| Abstract: | The conjugate gradient method is proposed for minimizing the second-order Δε. Formulae for derivatives are expressed in a constructive way: they specify to which derivatives and with which weight each integral (belonging to a non-redundant list) contributes. The case of geminal functions is fully treated. A test calculation on the BeH molecule is shown. |
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| Keywords: | To whom correspondence should be addressed |
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