Langevin dynamics in constant pressure extended systems

• DOI: 10.1063/1.1755657
• Publication Date: 2004-06-04T22:02:41Z
• Authors: D. Quigley; M. I. J. Probert
• Keywords: Langevin dynamics

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