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Efficient moves for global geometry optimization methods and their application to binary systems

Sicher, Michael and Mohr, Stephan and Goedecker, Stefan. (2011) Efficient moves for global geometry optimization methods and their application to binary systems. Journal of Chemical Physics, 134 (4). 044106.

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Official URL: https://edoc.unibas.ch/76319/

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Abstract

We show that molecular dynamics based moves in the minima hopping method are more efficient than saddle point crossing moves. For binary systems we incorporate identity exchange moves in a way that allows one to avoid the generation of high energy configurations. Using this modified minima hopping method, we re-examine the binary Lennard-Jones benchmark system with up to 100 atoms and we find a large number of new putative global minima.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Mohr, Stephan and Goedecker, Stefan and Sicher, Michael
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:AIP Publishing
ISSN:0021-9606
e-ISSN:1089-7690
Note:Publication type according to Uni Basel Research Database: Journal article
Language:English
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Last Modified:22 Apr 2020 08:04
Deposited On:22 Apr 2020 08:04

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