计算凝聚态物理6.pdf

计算凝聚态物理 凝聚态物质的数值模拟方法(6) 分子动力学方法(2) 马红孺 /Ccmp/index.htm 截断和尾修正 The potential under PBC are usually treated in two ways: The minimum image method: In each direction, we only sum the force due to particles which is not farther than L/2 in that direction. The cut off method one simply cut the interaction at a distance rcutoff and neglect interactions beyond this distance. In this method the discontinuity at rcutoff may cause in accuracies in the integration, this may be solved by shift the potential in the way as 截断和尾修正 The error coursed by the cut off can be corrected by tail correction: The pair correlation function in the above expression may be taken to be the asymptotic value g( r) =1. 截断和尾修正 Special method should be used in long range interactions like electrostatic interactions. 硬球流体的模拟 The simulation of hard sphere systems historically was the first Molecular simulation on digital computers (Alder and Wainwright, J. Chem. Phys, 27, 1208(1957); 31,459(1959) ). It consists of the following steps: 1, Locate the next collision; 2, Move all particles forward until collision occurs; 3, Implementing the collision dynamics of the collision pair(usually elastic); 4, Calculate quantities of interest. 硬球流体的模拟 Consider two spheres, i and j, of diameter σ, whose positions at time t are ri and rj, and velocities are vi and vj. If these particles are to collide at time t+tij then the following equation will be satisfied where , If we define , , then this equation becomes 硬球流体的模拟 There will be no real positive solution of this equation if 2 2 2 σ 2 bij0, or bij -vij ( rij - ) 0. Otherwise we have This is the time that particle i and j will collide. For each pair we may get a time tij, or never collide, the colli