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Langevin dynamics in constant pressure extended systems

Quigley, D. and Probert, M.I.J. (2004) Langevin dynamics in constant pressure extended systems. The Journal of Chemical Physics, 120 (24). pp. 11432-11441. ISSN 0021-9606

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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.

Item Type: Article
Institution: The University of York
Academic Units: The University of York > Physics (York)
Depositing User: York RAE Import
Date Deposited: 16 Feb 2009 10:06
Last Modified: 16 Feb 2009 10:06
Published Version: http://dx.doi.org/10.1063/1.1755657
Status: Published
Publisher: American Institute of Physics
Identification Number: 10.1063/1.1755657
URI: http://eprints.whiterose.ac.uk/id/eprint/7620

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