中国物理B ›› 2009, Vol. 18 ›› Issue (12): 5259-5266.doi: 10.1088/1674-1056/18/12/024
李辉1, 宋西贵1, 张洁1, 张景祥2
Zhang Jing-Xiang(张景祥)a)b)†, Li Hui(李辉)a), Song Xi-Gui(宋西贵)a), and Zhang Jie(张洁)a)
摘要: This paper presents an inverse Monte Carlo method to reconstruct pair interaction potential from pair correlation function. This approach adopts an iterative algorithm on interaction potential to fit known pair correlation function by compelling deviations of canonical average to meet with Hamiltonian parameters on a basis of statistical mechanism. The effective interaction potential between particles in liquid Ag--Rh alloys has been calculated with the inverse Monte Carlo method. It demonstrates an effective and simple way to obtain the effective potential of complex melt systems.
中图分类号: (Computer simulation of liquid structure)