Constant pressure molecular dynamics algorithms

作者：Glenn J. Martyna, Douglas J. Tobias, Michael Lawrence Klein · 发表于：The Journal of Chemical Physics · 年份：1994 · DOI：10.1063/1.467468 · 被引用次数：6011 · 研究领域：Material Dynamics and Properties、Protein Structure and Dynamics、High-pressure geophysics and materials

Modularly invariant equations of motion are derived that generate the isothermal–isobaric ensemble as their phase space averages. Isotropic volume fluctuations and fully flexible simulation cells as well as a hybrid scheme that naturally combines the two motions are considered. The resulting methods are tested on two problems, a particle in a one-dimensional periodic potential and a spherical model of C60 in the solid/fluid phase.