Langevin dynamics in constant pressure extended systems - PubMed (original) (raw)

. 2004 Jun 22;120(24):11432-41.

doi: 10.1063/1.1755657.

Affiliations

Langevin dynamics in constant pressure extended systems

D Quigley et al. J Chem Phys. 2004.

Abstract

The advantages of performing Langevin dynamics in extended systems are discussed. A simple Langevin dynamics scheme for producing the canonical ensemble is reviewed, and is then extended to the Hoover ensemble. We show that the resulting equations of motion generate the isobaric-isothermal ensemble. The Parrinello-Rahman ensemble is then discussed and we show that despite the presence of intrinsic probability gradients in this system, a Langevin dynamics approach samples the extended phase space in the correct fashion. The implementation of these methods in the ab initio plane wave density functional theory code CASTEP [M. D. Segall, P. L. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clarke, and M. C. Payne, J. Phys.: Condens. Matter 14, 2717 (2003)] is demonstrated.

(c) 2004 American Institute of Physics.

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