Calculation of high-order virial coefficients with applications to hard and soft spheres.
Calculation of high-order virial coefficients with applications to hard and soft spheres.
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DOI：
10.1103/physrevlett.110.200601
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发表时间：
2013-05
影响因子：
8.6
通讯作者：
R. Wheatley
中科院分区：
文献类型：
--
作者：
R. Wheatley
流体压力的密度幂维里展开可用于计算大量的热力学信息，但 N 维里系数（在展开中乘以密度的 N 次方）会随着 N 的增加而迅速变得更加复杂。这封信表明，N 维里系数可以使用在计算机时间和内存中随 N 呈指数缩放的方法来计算。这比任何现有的大 N 方法效率高几个数量级，并且该方法简单且通用。硬球的新结果为 N = 11 和 12，软球的新结果为 N = 9 和 10。
A virial expansion of fluid pressure in powers of the density can be used to calculate a wealth of thermodynamic information, but the Nth virial coefficient, which multiplies the Nth power of the density in the expansion, becomes rapidly more complicated with increasing N. This Letter shows that the Nth virial coefficient can be calculated using a method that scales exponentially with N in computer time and memory. This is orders of magnitude more efficient than any existing method for large N, and the method is simple and general. New results are presented for N = 11 and 12 for hard spheres, and N = 9 and 10 for soft spheres.