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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >An efficient and accurate implementation of centroid molecular dynamics using a Gaussian approximation
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An efficient and accurate implementation of centroid molecular dynamics using a Gaussian approximation

机译：使用高斯近似有效有效地实现质心分子动力学

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摘要

An approximate method for Centroid Molecular Dynamics (CMD) is presented which uses a Gaussian approximation. The resulting method, called Gaussian CMD (GCMD), is 100-1000 times faster than CMD because it replaces explicit path-integral sampling, which is the most time-consuming part of CMD, with a Gaussian averaging, which can be done analytically. Several methods for computing the Gaussian width parameter in the GCMD approach are also presented. This new method is shown to give satisfactory results for the position correlation function in simple one-dimensional systems when CMD itself is consistent with the exact result. The GCMD and CMD results are also compared for the case of 1-dimensional systems coupled to harmonic baths, with good success. GCMD is further compared to CMD with good success for liquid para-hydrogen at two different temperatures, 14 K and 25 K, and for ortho-deuterium at 20.7 K.
机译：提出了一种使用高斯近似的质心分子动力学（CMD）近似方法。产生的方法称为高斯CMD（GCMD），比CMD快100-1000倍，因为它用高斯平均代替了显式路径积分采样，后者是CMD中最耗时的部分，可以进行分析。还介绍了几种在GCMD方法中计算高斯宽度参数的方法。结果表明，当CMD本身与精确结果一致时，该新方法可为简单一维系统中的位置相关函数提供令人满意的结果。对于一维系统与谐波浴耦合的情况，也比较了GCMD和CMD结果，并取得了成功。进一步将GCMD与CMD进行了比较，对于在两种不同温度下（14 K和25 K）的液态对氢以及在20.7 K下的正氘而言，GCMD均获得了成功。

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