SGO: An ultrafast engine for ab initio atomic structure global optimization by differential evolution

TL;DR

This paper introduces SGO, a rapid global optimization engine combining differential evolution, accelerated local relaxation, and GPU-accelerated DFT to efficiently find atomic structures and explore energy landscapes.

Contribution

The paper presents a novel ultrafast global optimization engine that integrates advanced algorithms and GPU computing for atomic structure searches at the ab initio level.

Findings

Successfully identified new stable configurations of carbon monolayer

Discovered stable structures of platinum atomic clusters

Achieved global optimization within hours

Abstract

This paper presents a fast method for global search of atomic structures at ab initio level. The structures global optimization (SGO) engine consists of a high-efficiency differential evolution algorithm, accelerated local relaxation methods and an ultrafast plane-wave density functional theory code run on GPU machines. It can search the global-minimum configurations of crystals, two-dimensional materials and quantum clusters without symmetry restriction in a very short time (half or several hours). The engine is also able to search the energy landscape of a given system, which is useful for exploration of materials properties for emerging applications. The exploration of carbon monolayer and platinum atomic clusters found several new stable configurations.