Efficient moves for global geometry optimization methods and their application to binary systems

J Chem Phys. 2011 Jan 28;134(4):044106. doi: 10.1063/1.3530590.

Abstract

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.