An Accurate Method of Deriving Effective Pair Potential from Structural Data of Liquid Alkali Metals

抄録

We have derived the effective pair potential of liquid sodium at 373, K from the experimental structural data using the inverse method proposed by Reatto et al. (Phys. Rev. A 33 (1986) 3451) and shown that, to improve the accuracy and the efficiency of the method, it is necessary to obtain an accurate pair distribution function by performing the simulation for a large system with the pair potential truncated at a large cutoff distance and by extrapolating it carefully.