使用Langevin动力学进行精确采样
Accurate sampling using Langevin dynamics
摘要：
我们展示了如何导出朗之万方程的简单积分器，并说明了如何使用最近论文[J. Chem. Phys. 126，014101（2007）]中引入的有效能量概念来检查所获得的分布的准确性。我们的积分器导致正确的采样也在困难的高摩擦限制。我们还展示了如何将这些想法应用于实际模拟，使用Lennard-Jones晶体作为范例的情况下。
英文摘要：
We show how to derive a simple integrator for the Langevin equation and illustrate how it is possible to check the accuracy of the obtained distribution on the fly, using the concept of effective energy introduced in a recent paper [J. Chem. Phys. 126, 014101 (2007)]. Our integrator leads to correct sampling also in the difficult high-friction limit. We also show how these ideas can be applied in practical simulations, using a Lennard-Jones crystal as a paradigmatic case.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
