Chakravarty, Charusita ; Debenedetti, Pablo G. ; Stillinger, Frank H. (2005) Generating inherent structures of liquids: Comparison of local minimization algorithms Journal of Chemical Physics, 123 (20). 206101_1-206101_2. ISSN 0021-9606
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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v123/i20/p206...
Related URL: http://dx.doi.org/10.1063/1.2129327
Abstract
Properties of minima obtained by two different local minimization algorithms, the conjugate gradient and the limited-memory Broyden-Fletcher-Goldfarb-Shanno, are compared for a liquid whose particles interact via a modified Lennard-Jones pair interaction. The average properties of inherent structures obtained by the two minimization procedures are shown to agree within statistical error, though for a given starting configuration the two algorithms may not quench to identical minima.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| ID Code: | 6077 |
| Deposited On: | 19 Oct 2010 10:19 |
| Last Modified: | 19 Oct 2010 10:19 |
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