Das, Kalyan K. ; Bhattacharyya, S. P. (1986) On the direct determination of constrained pure state one-electron density matrices: a new algorithm Chemical Physics Letters, 125 (3). pp. 225-230. ISSN 0009-2614
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/000926...
Related URL: http://dx.doi.org/10.1016/0009-2614(86)87054-3
Abstract
An algorithm based on a "constrained variational principle" is suggested for the direct determination of constrained one-electron density matrices in a self-consistent manner. The algorithm uses both penalty-function and Lagrangian multiplier methods of incorporating equality constraints and can tackle any number of constraints. Results of preliminary calculations are presented.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 2963 |
| Deposited On: | 09 Oct 2010 10:27 |
| Last Modified: | 23 May 2011 04:14 |
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