期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 169, 期 1-3, 页码 322-325出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2005.03.072
关键词
Langevin dynamics; non-Hamiltonian systems; ab-initio molecular dynamics
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.
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