Demyanov G S, Levashov P R
Joint Institute for High Temperatures, Izhorskaya 13 Bldg 2, Moscow 125412, Russia and Moscow Institute of Physics and Technology, Institutskiy Pereulok 9, Dolgoprudny, Moscow Region, 141701, Russia.
Phys Rev E. 2022 Jul;106(1-2):015204. doi: 10.1103/PhysRevE.106.015204.
In this work we derive a correct expression for the one-component plasma (OCP) energy via the angular-averaged Ewald potential (AAEP). Unlike Yakub and Ronchi [J. Low Temp. Phys. 139, 633 (2005)0022-229110.1007/s10909-005-5451-5], who had tried to obtain the same energy expression from a two-component plasma model, we used the original Ewald potential for an OCP. A constant in the AAEP was determined using the cluster expansion in the limit of weak coupling. The potential has a simple form suitable for effective numerical simulations. To demonstrate the advantages of the AAEP, we performed a number of Monte Carlo simulations for an OCP with up to a million particles in a wide range of the coupling parameter. Our computations turned out at least two orders of magnitude more effective than those with a traditional Ewald potential. A unified approach is offered for the determination of the thermodynamic limit in the whole investigated range. Our results are in good agreement with both theoretical data for a weakly coupled OCP and previous numerical simulations. We hope that the AAEP will be useful in path integral Monte Carlo simulations of the uniform electron gas.
在这项工作中，我们通过角平均埃瓦尔德势（AAEP）推导出了单组分等离子体（OCP）能量的正确表达式。与Yakub和Ronchi [《低温物理杂志》139, 633 (2005)0022 - 229110.1007/s10909 - 005 - 5451 - 5]不同，他们试图从双组分等离子体模型中获得相同的能量表达式，而我们使用了OCP的原始埃瓦尔德势。AAEP中的一个常数是在弱耦合极限下利用团簇展开确定的。该势具有适合有效数值模拟的简单形式。为了证明AAEP的优势，我们对耦合参数范围广泛且粒子数多达一百万的OCP进行了大量蒙特卡罗模拟。我们的计算结果表明，其效率比使用传统埃瓦尔德势的计算至少高两个数量级。我们提供了一种统一的方法来确定整个研究范围内的热力学极限。我们的结果与弱耦合OCP的理论数据以及先前的数值模拟结果都非常吻合。我们希望AAEP在均匀电子气的路径积分蒙特卡罗模拟中有用。
