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

TL;DR

This paper enhances the Minima Hopping method for global geometry optimization by introducing more efficient moves, including molecular dynamics and identity exchange, leading to improved results in binary Lennard Jones systems.

Contribution

It introduces a modified Minima Hopping approach with dynamic moves and identity exchanges, improving efficiency and discovering new global minima in binary systems.

Findings

Molecular dynamics moves outperform saddle point crossing moves.

Incorporating identity exchange moves avoids high energy configurations.

New global minima structures found in binary Lennard Jones 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.