mc04版-绪论及蒙特卡罗方法.ppt

计算物课程参考书 Tao Pang: “An introduction to Computational Physics” 1997. Andrew R. Leach: “Molecular Modelling” 1996 K.H. Hoffmann, M.Schreiber “Computational Physics” 1996 Force Field -Van der Waals Lennard-Jones potential, useful to representing van der Waals force and model for noble gases Properties of Interests Average energy, specific heat, free energy Pair correlation functions Equation of state (pressure) Pair Correlation Let ρ(r) = ∑i δ(r-ri), we define the pair correlation function as g(r) = ρ(r’) ρ(r’+r) Both the average potential energy and pressure can be expressed in terms