论文标题
对Nosé-Hoover Barostat的最小修改可实现正确的NPT采样
Minimal Modification to Nosé-Hoover Barostat Enables Correct NPT Sampling
论文作者
论文摘要
等温[NPT）计算机模拟的Nosé-hoover动力学不会为Ergodic Systems生成适当的分区函数。本文指出，只需简单地添加一个恒定项即可在一个运动方程之一中简单地添加。提出的解决方案比以前针对同一目标所做的修改要简单得多。目前的修改是由工作病毒定理的动机，该定理是为本文第一部分中无限周期系统的特殊情况得出的。
The Nosé-Hoover dynamics for isothermal-isobaric (NPT) computer simulations do not generate the appropriate partition function for ergodic systems. The present paper points out that this can be corrected with a simple addition of a constant term to only one of the equations of motion. The solution proposed is much simpler than previous modifications done towards the same goal. The present modification is motivated by the work virial theorem, which has been derived for the special case of an infinitely periodic system in the first part of this paper.
