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Constant pressure Langevin dynamics : theory and application
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Quigley, David and Probert, M. I. J. (2005) Constant pressure Langevin dynamics : theory and application. Computer Physics Communications, Vol.169 (No.1-3). pp. 322-325. doi:10.1016/j.cpc.2005.03.072 ISSN 0010-4655.
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Official URL: http://dx.doi.org/10.1016/j.cpc.2005.03.072
Abstract
The method of constant pressure Langevin dynamics is reviewed. The particular utility of the method for ab-initio simulation is discussed. Example results for both semi-empirical and ab-initio systems are given. (c) 2005 Elsevier B.V. All rights reserved.
| Item Type: | Journal Article | ||||
|---|---|---|---|---|---|
| Subjects: | Q Science > QA Mathematics Q Science > QC Physics |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
| Library of Congress Subject Headings (LCSH): | Langevin equations, Differentiable dynamical systems, Molecular dynamics, Molecular dynamics -- Computer simulation | ||||
| Journal or Publication Title: | Computer Physics Communications | ||||
| Publisher: | Elsevier Science BV | ||||
| ISSN: | 0010-4655 | ||||
| Official Date: | 1 July 2005 | ||||
| Dates: |
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| Volume: | Vol.169 | ||||
| Number: | No.1-3 | ||||
| Page Range: | pp. 322-325 | ||||
| DOI: | 10.1016/j.cpc.2005.03.072 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access |
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