Global Minimum Search via Annealing. Nanoscale Gold Clusters

TL;DR

This paper explores the challenge of finding the global minimum energy states in large atomistic systems, specifically gold nanoclusters, using annealing molecular dynamics combined with eigenfollowing optimization.

Contribution

It introduces a combined AMD and EF approach that improves efficiency in locating global minima in nanoscale gold clusters compared to traditional methods.

Findings

Combined AMD and EF outperforms EF alone in efficiency.

The method effectively identifies low-energy configurations of gold nanoclusters.

Application to Au10, Au20, Au30, Au50 demonstrates versatility.

Abstract

Global minimum potential energy state can be very challenging to locate in a relatively large atomistic system. Our present work investigates this problem using an example of gold nanoclusters, Au10, Au20, Au30, Au50. Nanoscale gold particles (NGPs) contribute heavily life sciences through their applications in diagnostics and therapeutics. NGPs feature manifold atomistic configurations depending on the conditions of synthesis. We apply annealing molecular dynamics (AMD) as an alternative and supplement to the well-established eigenfollowing (EF) geometry optimization. We conclude that the combination of AMD and EF systematically works more efficiently than EF alone.