Crystal structure prediction using the Minima Hopping method

TL;DR

This paper introduces a structure prediction method based on Minima Hopping, which efficiently explores potential energy surfaces to reliably identify ground state structures of crystals, demonstrated on silicon and Lennard-Jones systems.

Contribution

The paper presents a novel application of Minima Hopping with optimized moves and variable cell dynamics for crystal structure prediction, improving success rates over previous methods.

Findings

High success rate in predicting crystal structures

Reliable identification of unknown ground states

Effective application to silicon and Lennard-Jones systems

Abstract

A structure prediction method is presented based on the Minima Hopping method. Optimized moves on the configurational enthalpy surface are performed to escape local minima using variable cell shape molecular dynamics by aligning the initial atomic and cell velocities to low curvature directions of the current minimum. The method is applied to both silicon crystals and binary Lennard-Jones mixtures and the results are compared to previous investigations. It is shown that a high success rate is achieved and a reliable prediction of unknown ground state structures is possible.