Optimization Theory for Neighbor List Algorithmin Fluid System Simulation

The efficiency of the neighbor list algorithm in molecular dynamics simulation depends on the parameters chosen. By using the free-particle approximation and the diffusion approximation we can calculate the central processing unit (CPU) time that is used for the simulation. The free-particle approximation can be used in the case of low density or a small skin radius while the diffusion approximation can be used in the case of high density or a large skin radius. Combining the results of these two approximations optimal parameters may be selected and thus CPU time can be saved. Our result coincides with the result of the simulation based on Lennard-Jones fluid systems.