Bussi Giovanni, Zykova-Timan Tatyana, Parrinello Michele
Department of Chemistry and Applied Biosciences, Computational Science, ETH Zurich, USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland.
J Chem Phys. 2009 Feb 21;130(7):074101. doi: 10.1063/1.3073889.
The authors present a new molecular dynamics algorithm for sampling the isothermal-isobaric ensemble. In this approach the velocities of all particles and volume degrees of freedom are rescaled by a properly chosen random factor. The technical aspects concerning the derivation of the integration scheme and the conservation laws are discussed in detail. The efficiency of the barostat is examined in Lennard-Jones solid and liquid near the triple point and compared to the deterministic Nose-Hoover and the stochastic Langevin methods. In particular, the dependence of the sampling efficiency on the choice of the thermostat and barostat relaxation times is systematically analyzed.
作者提出了一种用于等温等压系综采样的新分子动力学算法。在这种方法中，所有粒子的速度和体积自由度通过适当选择的随机因子进行重新缩放。详细讨论了关于积分方案推导和守恒定律的技术方面。在三相点附近的 Lennard-Jones 固体和液体中检验了恒压器的效率，并与确定性的 Nose-Hoover 方法和随机的 Langevin 方法进行了比较。特别地，系统地分析了采样效率对恒温器和恒压器弛豫时间选择的依赖性。
