Callaway, J. ; Ramasesha, S. ; Kanhere, D. G. (1983) A linear approximation in self-consistent density functional calculations for atomic clusters Physics Letters A, 94 (3-4). pp. 139-142. 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(83)90368-7
Abstract
Self-consistent density functional calculations for atomic clusters are considered using a localized basis. A procedure is developed in which the change in the exchange-correlation potential at some stage of the iterative process is approximated as linearly proportional to the change in charge density. The computer time required for an iteration can be reduced substantially. As a test case, the method is applied to the H2 molecule.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 39551 |
| Deposited On: | 14 May 2011 06:13 |
| Last Modified: | 11 Jul 2012 08:09 |
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