Crystal structure prediction using the Minima Hopping method

Details Crystal structure prediction using the Minima Hopping method Crystal structure prediction using the Minima Hopping method

2010-07-12

arxiv.org/abs/1007.2003v1

Physics

Condensed Matter

Materials Science

9 pages, 6 figures, novel approach in structure prediction, submitted to the Journal of Chemical Physics

Scientific paper

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.

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