Optimized Constant Pressure Stochastic Dynamics
软凝聚态物质
2016-08-31 v1 统计力学
摘要
A recently proposed method for computer simulations in the isothermal-isobaric (NPT) ensemble, based on Langevin-type equations of motion for the particle coordinates and the ``piston'' degree of freedom, is re-derived by straightforward application of the standard Kramers-Moyal formalism. An integration scheme is developed which reduces to a time-reversible symplectic integrator in the limit of vanishing friction. This algorithm is hence expected to be quite stable for small friction, allowing for a large time step. We discuss the optimal choice of parameters, and present some numerical test results.
引用
@article{arxiv.cond-mat/9903423,
title = {Optimized Constant Pressure Stochastic Dynamics},
author = {A. Kolb and B. Duenweg},
journal= {arXiv preprint arXiv:cond-mat/9903423},
year = {2016}
}
备注
16 pages, 2 figures, submitted to J. Chem. Phys