The shortest-graph method for calculation of the pair-correlation function in crystalline systems.

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. [ABSTRACT FROM AUTHOR]