2010/07/12 by Maximilian Amsler, Stefan Goedecker · 300 citations
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic physics #Binary number #Chemistry #Computational chemistry #Computer science #Crystal (programming language) #Crystal structure #Crystal structure prediction #Crystallography #Curvature #Geometry #Ground state #Machine Learning in Materials Science #Materials science #Mathematical analysis #Mathematics #Maxima and minima #Molecular dynamics #Physics #Spectroscopy and Quantum Chemical Studies #Statistical physics #cond-mat.mtrl-sci #physics.comp-ph
paper · pdf · doi:10.1063/1.3512900
published in The Journal of Chemical Physics 133(22), 224104 (American Institute of Physics) · 9 pages, 6 figures, novel approach in structure prediction, submitted to the Journal of Chemical Physics
arxiv created 2010/07/12 · openalex publication_date 2010/12/10 · arxiv updated 2013/07/02 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.