Global minimum determination of the Born-Oppenheimer surface within density functional theory

TL;DR

The paper introduces the dual minima hopping method (DMHM), a new approach for efficiently finding the global minimum of the potential energy surface within density functional theory, demonstrated on silicon clusters.

Contribution

The novel DMHM combines fast approximate calculations with systematic searches to locate lower-energy configurations than previous methods.

Findings

Successfully applied to silicon clusters

Discovered new lower-energy configurations

Demonstrated efficiency of the method

Abstract

We present a novel method, which we call dual minima hopping method (DMHM), that allows us to find the global minimum of the potential energy surface (PES) within density functional theory for systems where a fast but less accurate calculation of the PES is possible. This method can rapidly find the ground state configuration of clusters and other complex systems with present day computer power by performing a systematic search. We apply the new method to silicon clusters. Even though these systems have already been extensively studied by other methods, we find new configurations that are lower in energy than the previously found.