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

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 m...

Full description

Saved in:
Bibliographic Details
Published inThe Journal of chemical physics Vol. 134; no. 4; p. 044106
Main Authors Sicher, Michael, Mohr, Stephan, Goedecker, Stefan
Format Journal Article
LanguageEnglish
Published United States 28.01.2011
Online AccessGet more information

Cover

More Information
Summary: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.
ISSN:1089-7690
DOI:10.1063/1.3530590