title: Efficient moves for global geometry optimization methods and their application to binary systems.
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.
authors.affiliation: Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland. michael.sicher@stud.unibas.ch
authors.forename: Michael
authors.initials: M
authors.lastname: Sicher
authors.forename: Stephan
authors.initials: S
authors.lastname: Mohr
authors.forename: Stefan
authors.initials: S
authors.lastname: Goedecker