Fourier-Laplace变换的离散Wiener-Khinchin定理：在分子模拟中的应用
Discretized Wiener-Khinchin theorem for Fourier-Laplace transformation: application to molecular simulations
摘要：
傅里叶-拉普拉斯变换的维纳-欣钦定理（Wiener-Khinchin theorem for the Fourier-Laplace transformation，WKT-FLT）提供了一种从分子模拟中计算任意自相关函数的数值单边傅里叶变换的稳健方法。然而，现有的WKT-FLT方程在频域松弛函数的输出中产生两个伪影。此外，这些伪影在从松弛函数转换的频域响应函数中更明显。我们发现这些文物的来源，与离散化的WKT-FLT方程。考虑到这些来源，我们推导出新的离散WKT-FLT方程指定的频域松弛和响应函数与文物删除。使用的离散WKT-FLT方程示出了一个在飞行算法的流程图。给出了离散化WKT-FLT方程在分子模拟计算动态结构因子和波矢相关动态磁化率中的应用实例。
英文摘要：
The Wiener-Khinchin theorem for the Fourier-Laplace transformation (WKT-FLT) provides a robust method to calculate numerically single-side Fourier transforms of arbitrary autocorrelation functions from molecular simulations. However, the existing WKT-FLT equation produces two artifacts in the output of the frequency-domain relaxation function. In addition, these artifacts are more apparent in the frequency-domain response function converted from the relaxation function. We find the sources of these artifacts that are associated with the discretization of the WKT-FLT equation. Taking these sources into account, we derive the new discretized WKT-FLT equations designated for both the frequency-domain relaxation and response functions with the artifacts removed. The use of the discretized WKT-FLT equations is illustrated by a flow chart of an on-the-fly algorithm. We also give application examples of the discretized WKT-FLT equations for computing dynamic structure factor and wave-vector-dependent dynamic susceptibility from molecular simulations.
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