Crystal structure prediction using the minima hopping method

J Chem Phys. 2010 Dec 14;133(22):224104. doi: 10.1063/1.3512900.

Abstract

A structure prediction method is presented based on the minima hopping method. To escape local minima, moves on the configurational enthalpy surface are performed by variable cell shape molecular dynamics. To optimize the escape steps the initial atomic and cell velocities are aligned to low curvature directions of the current local minimum. The method is applied to both silicon crystals and well-studied binary Lennard-Jones mixtures. For the latter new putative ground state structures are presented. It is shown that a high success rate is achieved and a reliable prediction of unknown ground state structures is possible.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Computer Simulation
  • Models, Molecular*
  • Molecular Structure
  • Silicon / chemistry*
  • Thermodynamics

Substances

  • Silicon