Crystal structure prediction using the minima hopping method

Amsler, Maximilian and Goedecker, Stefan. (2010) Crystal structure prediction using the minima hopping method. Journal of Chemical Physics, 133 (22). p. 224104.

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Official URL: https://edoc.unibas.ch/76324/

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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.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:AIP Publishing
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:22 Apr 2020 08:04
Deposited On:22 Apr 2020 08:04

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