Structure prediction of nanoclusters; a direct or a pre-screened search on the DFT energy landscape?
Author:
Affiliation:
1. Department of Chemistry
2. Kathleen Lonsdale Materials Chemistry
3. University College London
4. London WC1H 0AJ, UK
Abstract
Atomic structure prediction, using KLMC (Lamarckian evolutionary algorithm search), and properties comparison of (KF)n, (MgO)n, (ZnO)n and (CdSe)n nanoclusters.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP01825G
Reference87 articles.
1. Crystal structure prediction from first principles
2. Defect engineering of BaSnO3for high-performance transparent conducting oxide applications
3. Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
4. Global Optimization of Clusters, Crystals, and Biomolecules
5. Structural richness of ionic binary materials: An exploration of the energy landscape of magnesium oxide
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