Department of Materials and Environment Chemistry, Division of Physical Chemistry, Stockholm University, Stockholm S-10691, Sweden.
J Chem Phys. 2010 Nov 21;133(19):194103. doi: 10.1063/1.3484490.
The relation between the accuracy of centroid molecular dynamics correlation functions, and the geometry of the centroid potential is investigated. It is shown that, depending on the temperature, there exist several regimes, and in each of them certain features of the exact Kubo correlation functions are reproduced. The change of regimes is related to the emergence of barriers in the centroid potential. In order to clarify how the above described picture of regimes is modified in real systems when dissipation is important, a methodology is developed to test the accuracy of centroid correlation functions for the model of a particle coupled to a harmonic heat bath. A modification of the centroid molecular dynamics method to include the influence of the heat bath is introduced. Preliminary results of comparison of centroid molecular dynamics with the numerically exact results of filtered propagator functional method are presented.
研究了质心分子动力学相关函数的精度与质心势几何形状之间的关系。结果表明，取决于温度，存在几种状态，在每种状态下，都能再现精确的 Kubo 相关函数的某些特征。状态的变化与质心势中的势垒的出现有关。为了澄清在存在耗散时，重要的真实系统中状态的上述描述是如何变化的，开发了一种方法来测试与粒子与谐波热浴耦合的模型的质心相关函数的精度。介绍了一种将质心分子动力学与过滤传播子泛函方法的数值精确结果进行比较的方法。
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