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Stochastically accelerated molecular dynamics: Application to 1-D

✍ Scribed by D. West; S.B. Zhang

Publisher: Elsevier Science
Year: 2007
Tongue: English
Weight: 292 KB
Volume: 401-402
Category: Article
ISSN: 0921-4526
DOI: 10.1016/j.physb.2007.09.049

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✦ Synopsis

In this work, we develop a method to accelerate molecular dynamics simulations by boosting the kinetic energy of an atom. Preliminary results have been obtained for several 1-D potentials and show very good agreement with direct simulations. Furthermore, the speed-up factors are promising, over 10 2 (with T ¼ 1000 K and E c ¼ 0.5 eV). The formalism presented here should be equally applicable to the 3-D case.

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