Yurchenko Stanislav O
Bauman Moscow State Technical University, 2-nd Baumanskaya str. 5, Moscow 105005, Russia.
J Chem Phys. 2014 Apr 7;140(13):134502. doi: 10.1063/1.4869863.
A new method for approximate calculation of the pair correlation function g(r) is proposed for crystalline systems of identical particles with isotropic interactions. The main idea of the method is to account for the relative delocalization of each node in g(r) by using only the shortest lattice graph between the given points, thus neglecting smaller contributions from other (non-shortest) graphs. By employing the Lennard-Jones and Yukawa crystalline systems as representative examples, it is shown that the proposed approach yields very good agreement with the results of molecular dynamics simulations up to the melting line. The approach can be useful in approximating the structure of simple crystals (in particular, of crystalline colloids and plasma crystals), and can also be generalized for systems with anisotropic interactions.
针对具有各向同性相互作用的相同粒子的晶体系统，提出了一种近似计算对关联函数g(r)的新方法。该方法的主要思想是，仅通过给定两点之间的最短晶格图来考虑g(r)中每个节点的相对离域，从而忽略其他（非最短）图的较小贡献。通过将 Lennard-Jones 和 Yukawa 晶体系统作为代表性示例，结果表明，所提出的方法在熔点线以下与分子动力学模拟结果具有很好的一致性。该方法可用于近似简单晶体（特别是晶体胶体和等离子体晶体）的结构，并且也可以推广到具有各向异性相互作用的系统。
