Free-energy calculations with multiple Gaussian modified ensembles.
Free-energy calculations with multiple Gaussian modified ensembles.
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DOI：
10.1103/physreve.74.036702
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发表时间：
2006-09
期刊：
影响因子：
--
通讯作者：
T. Neuhaus;J. Hager
中科院分区：
文献类型：
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作者：
T. Neuhaus;J. Hager
我们提出了一种蒙特卡罗算法，它对复杂系统的自由能进行采样。借助大量额外的高斯权重来填充不太可能的配置，并使用并行回火来实现相空间内的高效蒙特卡罗移动。该算法很容易并行化，可以应用于广泛的问题。我们讨论了二维和三维伊辛模型中低温相分离情况的算法性能，其中我们确定了磁界面张力。与多规范系综模拟不同，多重高斯修正系综模拟不需要自由能的先验知识，并且与多规范系综和 Wang-Landau 模拟具有相似的效率。
We present a Monte Carlo algorithm, which samples free energies of complex systems. Less probable configurations are populated with the help of a multitude of additional Gaussian weights and parallel tempering is used for efficient Monte Carlo moves within phase space. The algorithm is easily parallelized and can be applied to a wide class of problems. We discuss algorithmic performance for the case of low-temperature phase separation in two-dimensional and three-dimensional Ising models, where we determine the magnetic interface tension. Multiple Gaussian modified ensemble simulations, unlike multicanonical ensemble simulations do not require a priori knowledge of the free energy and are of similar efficiency as multicanonical ensemble and Wang-Landau simulations.