Calculating particle pair potentials from fluid-state pair correlations: Iterative ornstein-zernike inversion,Journal of Computational Chemistry

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Calculating particle pair potentials from fluid-state pair correlations: Iterative ornstein-zernike inversion
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-04-29 , DOI: 10.1002/jcc.25225
Marco Heinen ₁

Affiliation

An iterative Monte Carlo inversion method for the calculation of particle pair potentials from given particle pair correlations is proposed in this article. The new method, which is best referred to as Iterative Ornstein–Zernike Inversion, represents a generalization and an improvement of the established Iterative Boltzmann Inversion technique (Reith, Pütz and Müller‐Plathe, J. Comput. Chem. 2003, 24, 1624). Our modification of Iterative Boltzmann Inversion consists of replacing the potential of mean force as an approximant for the pair potential with another, generally more accurate approximant that is based on a trial bridge function in the Ornstein–Zernike integral equation formalism. As an input, the new method requires the particle pair correlations both in real space and in the Fourier conjugate wavenumber space. An accelerated iteration method is included in the discussion, by which the required number of iterations can be greatly reduced below that of the simple Picard iteration that underlies most common implementations of Iterative Boltzmann Inversion. Comprehensive tests with various pair potentials show that the new method generally surpasses the Iterative Boltzmann Inversion method in terms of reliability of the numerical solution for the particle pair potential. © 2018 Wiley Periodicals, Inc.

中文翻译：

从流体状态对相关性计算粒子对势：迭代ornstein-zernike反演

本文提出了一种迭代蒙特卡罗反演方法，用于根据给定的粒子对相关性计算粒子对势。这种新方法最好被称为迭代 Ornstein-Zernike 反演，它代表了已建立的迭代 Boltzmann 反演技术（Reith、Pütz 和 Müller-Plathe，J. Comput. Chem. 2003, 24, 1624）的推广和改进. 我们对迭代玻尔兹曼反演的修改包括用另一个通常更准确的近似值替换平均力的势作为对势的近似值，该近似值基于 Ornstein-Zernike 积分方程形式中的试验桥函数。作为输入，新方法需要实空间和傅立叶共轭波数空间中的粒子对相关性。讨论中包括了一种加速迭代方法，通过该方法可以大大减少所需的迭代次数，低于作为迭代 Boltzmann 反演最常见实现的基础的简单 Picard 迭代次数。对各种对势的综合测试表明，新方法在粒子对势数值解的可靠性方面普遍优于迭代玻尔兹曼反演方法。© 2018 Wiley Periodicals, Inc. 对各种对势的综合测试表明，新方法在粒子对势数值解的可靠性方面普遍优于迭代玻尔兹曼反演方法。© 2018 Wiley Periodicals, Inc. 对各种对势的综合测试表明，新方法在粒子对势数值解的可靠性方面普遍优于迭代玻尔兹曼反演方法。© 2018 Wiley Periodicals, Inc.

更新日期：2018-04-29

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