화학공학소재연구정보센터
Journal of Chemical Physics, Vol.108, No.6, 2576-2582, 1998
Atomic clusters and nanoscale particles: From coarse-grained dynamics to optimized annealing schedules
An adaptive method is presented to optimize schedules for the simulated annealing of clusters and nanoscale particles. The method, based on both molecular-dynamics simulations and a set of master equations, is applied to a model configuration space for which the exact optimal schedule can also be found. The adaptive method is demonstrably suitable for optimizing larger and more realistic systems than can be treated by an exact method, even one based on a statistical-sample master equation.