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A field-theoretical approach to simulation in the classical canonical and grand canonical ensemble

机译:古典和大正则合奏中的场理论方法

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In this paper we present a new approach to simulation methods for classical statistical mechanics relying on a field-theoretical formalism. It is based on applying the complex Hubbard-Stratonovich transformation to the canonical and grand-canonical partition function, which allows one to reexpress their particle representation interims of a functional integral over a fluctuating auxiliary field. The thermodynamic averages from the resulting field representations can then be calculated with a conventional Monte Carlo algorithm. We explored the applicability of the auxiliary field methodology for both the canonical and grand-canonical ensemble using a system of particles interacting through a purely repulsive Gaussian pair potential in a broad range of external parameters. In the grand-canonical case this technique represents an alternative to standard grand-canonical Monte Carlo methods. Generally providing a framework for simulating classical particle systems within a continuum formalism can be useful for multistage modeling where the field or continuum description naturally appears within quantum mechanics on smaller length scales and within classical mechanics on larger ones.
机译:在本文中,我们提出了一种基于场论形式主义的经典统计力学仿真方法的新方法。它基于将复杂的Hubbard-Stratonovich变换应用于正则和大正则分割函数,该函数允许在波动的辅助场上重新表达其对函数积分的粒子表示中间。然后,可以使用常规的蒙特卡洛算法来计算所得场表示的热力学平均值。我们探索了通过在广泛的外部参数范围内通过纯排斥高斯对势相互作用的粒子系统,对规范和大正则合奏的辅助场方法的适用性。在大正则情况下,此技术代表了标准大正则蒙特卡罗方法的替代方法。通常,提供一种用于在连续统形式主义内模拟经典粒子系统的框架对于多阶段建模非常有用,在多阶段建模中,场或连续体描述自然会出现在较小长度尺度的量子力学中,而在较大尺度的经典力学中。

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