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摘要翻译：
本文通过直接计算配分函数，在不同的宏观条件下，如不同的温度或体积，证明了模拟的有效性。该方法通过Wang-Landau递归格式，在能量空间外对直方图进行展平计算配分函数。该方法为处理各种类型的系综，特别是不方便计算态密度的系综提供了一个更通用、更灵活的框架。它可以很容易地扩展到大系统，并且在结合蒙特卡罗聚类算法或分子动力学方面很灵活。在模拟大型Ising模型、寻找简单蛋白质模型的基态、研究简单流体的液汽相变等方面都显示出很高的效率。该方法非常简单，我们期望它能有效地研究具有崎岖能量景观的复杂系统，如生物大分子。
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英文标题：
《Simulation via Direct Computation of Partition Functions》
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作者：
Cheng Zhang, Jianpeng Ma
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最新提交年份：
2007
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分类信息：
一级分类：Physics 物理学
二级分类：Statistical Mechanics 统计力学
分类描述：Phase transitions, thermodynamics, field theory, non-equilibrium phenomena, renormalization group and scaling, integrable models, turbulence
相变，热力学，场论，非平衡现象，重整化群和标度，可积模型，湍流
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英文摘要：
In this paper, we demonstrate the efficiency of simulations via direct computation of the partition function under various macroscopic conditions, such as different temperatures or volumes. The method can compute partition functions by flattening histograms, through the Wang-Landau recursive scheme, outside the energy space. This method offers a more general and flexible framework for handling various types of ensembles, especially the ones in which computation of the density of states is not convenient. It can be easily scaled to large systems, and it is flexible in incorporating Monte Carlo cluster algorithms or molecular dynamics. High efficiency is shown in simulating large Ising models, in finding ground states of simple protein models, and in studying the liquid-vapor phase transition of a simple fluid. The method is very simple to implement and we expect it to be efficient in studying complex systems with rugged energy landscapes, e.g., biological macromolecules.
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PDF链接：
https://arxiv.org/pdf/705.0843
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