Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland.
J Chem Phys. 2011 Jan 28;134(4):044106. doi: 10.1063/1.3530590.
We show that molecular dynamics based moves in the minima hopping method are more efficient than saddle point crossing moves. For binary systems we incorporate identity exchange moves in a way that allows one to avoid the generation of high energy configurations. Using this modified minima hopping method, we re-examine the binary Lennard-Jones benchmark system with up to 100 atoms and we find a large number of new putative global minima.
我们表明，基于分子动力学的极小值跳跃法中的移动比鞍点穿越移动更有效。对于二元系统，我们以一种可以避免产生高能构型的方式合并了恒等交换移动。使用这种改进的极小值跳跃法，我们重新研究了具有多达 100 个原子的二元 Lennard-Jones 基准系统，发现了大量新的可能全局极小值。
