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On the direct determination of constrained pure state one-electron density matrices: Part I. A new theoretical model for closed-shell systems |
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| Authors: | K K Das Priyotosh Khan S P Bhattacharyya |
| Affiliation: | (1) Department of Physical Chemistry, Indian Association for the Cultivation of Science, 700 032 Jadavpur, Calcutta, India;(2) Department of Mathematics, Behala College, 700 062 Parnasree, Calcutta, India |
| Abstract: | A new method based on the penalty-function way of satisfying equality constraints is proposed for the determination of constrained pure state one-electron density matrices for closed-shell many-electron systems. The algorithm suggested can handle many constraints simultaneously. Certain interesting features of the proposed algorithm are discussed with numerical examples. |
| Keywords: | Constrained variational calculation direct determination electron density penalty function method pure state density closed shell systems |
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