用广义Langevin方程加速路径积分动力学的收敛
Accelerating the convergence of path integral dynamics with a generalized Langevin equation
摘要：
原子核的量子性质在氢等轻原子的精确建模中起着重要作用，但由于涉及的计算开销很高，因此在模拟中经常被忽略。最近的研究表明，通过用广义朗之万方程（GLE）扩充经典分子动力学，零点能效应可以相对便宜地包含在谐波和准谐波系统的模拟中。在这里，我们描述了一个类似的方法可以用来加速收敛的路径积分（PI）分子动力学的确切的量子力学结果在更强的非谐系统表现出零点能量和隧道效应。所得到的PI-GLE方法说明与应用程序的双井隧道问题和液态水。
英文摘要：
The quantum nature of nuclei plays an important role in the accurate modelling of light atoms such as hydrogen, but it is often neglected in simulations due to the high computational overhead involved. It has recently been shown that zero-point energy effects can be included comparatively cheaply in simulations of harmonic and quasi-harmonic systems by augmenting classical molecular dynamics with a generalized Langevin equation (GLE). Here we describe how a similar approach can be used to accelerate the convergence of path integral (PI) molecular dynamics to the exact quantum mechanical result in more strongly anharmonic systems exhibiting both zero point energy and tunnelling effects. The resulting PI-GLE method is illustrated with applications to a double-well tunnelling problem and to liquid water.
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。
