Dutta, Priyatosh ; Bhattacharyya, S. P. (1990) A new strategy for the calculation of configuration interaction wavefunctions: direct search involving Metropolis simulated annealing Physics Letters A, 148 (6-7). pp. 331-337. ISSN 0375-9601
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/037596...
Related URL: http://dx.doi.org/10.1016/0375-9601(90)90812-3
Abstract
A Metropolis simulated annealing based method is developed for the variational determination of linear parameters in the trial function for the ground and excited states. One starts with the ground state and determines the excited states of the same symmetry sequentially, enforcing the relevant orthogonality constraints. The method is computationally economical and avoids explicit diagonalization of the CI matrix. Pilot scale calculations on the ground and excited states of a few members of the He-isoelectronic sequence are reported.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 2939 |
| Deposited On: | 09 Oct 2010 07:22 |
| Last Modified: | 20 May 2011 11:19 |
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