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 (MH) method are more efficient than saddle point crossing moves which select the lowest possible saddle point. For binary systems we incorporate identity exchange moves in a way that allows to avoid the generation of high energy configurations. Using this modified Minima Hopping method we reexamine the binary Lennard Jones (BLJ) benchmark system with up to 100 atoms and we find a large number of new putative global minima structures.

8 pages, 5 figures, essential info on global optimization and applications to binary cluster systems

References in corpus (4)

• Crystal structure prediction using the Minima Hopping method
• Mapping the magic numbers in binary Lennard-Jones clusters
• A Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization
• Hydrogen/nitrogen/oxygen defect complexes in silicon from computational searches

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