Dutta, P. ; Bhattacharyya, S. P. (1991) Simultaneous optimization of linear and non-linear parameters of a trial wavefunction: the efficacy of the method of simulated annealing Chemical Physics Letters, 184 (4). pp. 330-334. 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(91)85132-G
Abstract
The method of simulated annealing in conjuction with the penalized functional method of constrained minimization is invoked for the simultaneous variational determination of both linear and non-linear parameters of a trial wavefunction for the ground and excited states. The method is applied to the ground and the singlet 1S2S states of a few members of the He-isoelectronic sequence. It is numerically demonstrated that the computational labour involved in the extraction of one eigenvalue of the CI matrix goes as N1.675 in the simulated annealing method, where N is the dimension of the CI space.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 2949 |
| Deposited On: | 09 Oct 2010 10:29 |
| Last Modified: | 20 May 2011 11:14 |
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