Observable-targeting global cluster structure optimization.

Dieterich, Johannes M. and Hartke, Bernd (2015) Observable-targeting global cluster structure optimization. Physical Chemistry Chemical Physics, 17 (18). pp. 11958-11961. DOI 10.1039/c5cp01910a.

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Supplementary data:


Traditionally, global cluster structure optimization is done by minimizing energy. As an alternative, we propose minimizing the difference between actual experimental observables and their simulated counterparts. To validate and explain this approach, test cases for small clusters are shown. Additionally, an application to real-life data for a larger cluster illustrates the advantages of this method: it provides direct links between properties and structure, and avoids problems both with insufficient accuracy in theoretical energy-ordering and with non-equilibrium conditions in experiment.

Document Type: Article
Additional Information: Times Cited: 1
Research affiliation: Kiel University
Kiel University > Kiel Marine Science
OceanRep > The Future Ocean - Cluster of Excellence
Refereed: Yes
Open Access Journal?: No
DOI etc.: 10.1039/c5cp01910a
ISSN: 1463-9076
Projects: Future Ocean
Date Deposited: 20 Oct 2016 10:55
Last Modified: 23 Sep 2019 20:00
URI: http://oceanrep.geomar.de/id/eprint/32450

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