论文标题
零成本校正以影响浴响应功能的功能系数
Zero-Cost Corrections to Influence Functional Coefficients from Bath Response Functions
论文作者
论文摘要
最近的工作表明，可以使用经典轨迹模拟的数据来规避光谱密度的计算并直接计算离散影响功能的系数。但是，此过程的准确性取决于高温近似的有效性。在这项工作中，提供了基于库拜形式主义的替代推导。这样可以计算其他校正项，以增加该程序对降低温度的适用性范围。因为它基于库博转换的相关函数，因此该方法可以直接使用从环形聚合物分子动力学和质心分子动力学等方法中获得的相关函数，以确定影响功能系数的影响功能系数，以进行随后的系统 - 系统溶剂模拟。在一系列参数上研究了原始过程和校正过程的准确性。有趣的是，校正术语的额外成本为零。此外，使用零成本的物理直觉和启发式方法可以改善校正，从而使该方法更加准确。
Recent work has shown that it is possible to circumvent the calculation of the spectral density and directly calculate the coefficients of the discretized influence functionals using data from classical trajectory simulations. However, the accuracy of this procedure depends on the validity of the high temperature approximation. In this work, an alternative derivation based on the Kubo formalism is provided. This enables the calculation of additional correction terms that increases the range of applicability of the procedure to lower temperatures. Because it is based on the Kubo-transformed correlation function, this approach enables the direct use of correlation functions obtained from methods like ring-polymer molecular dynamics and centroid molecular dynamics in determining the influence functional coefficients for subsequent system-solvent simulations. The accuracy of the original procedure and the corrected procedure is investigated across a range of parameters. It is interesting that the correction term comes at zero additional cost. Furthermore, it is possible to improve upon the correction using zero-cost physical intuition and heuristics making the method even more accurate.
