XtalOpt: An open-source evolutionary algorithm for crystal structure prediction
Top Cited Papers
- 28 February 2011
- journal article
- Published by Elsevier BV in Computer Physics Communications
- Vol. 182 (2), 372-387
- https://doi.org/10.1016/j.cpc.2010.07.048
Abstract
No abstract availableKeywords
Funding Information
- National Science Foundation
This publication has 48 references indexed in Scilit:
- A little bit of lithium does a lot for hydrogenProceedings of the National Academy of Sciences of the United States of America, 2009
- Improved real-space genetic algorithm for crystal structure and polymorph predictionPhysical Review B, 2008
- USPEX—Evolutionary crystal structure predictionComputer Physics Communications, 2006
- The Blue Obelisk—Interoperability in Chemical InformaticsJournal of Chemical Information and Modeling, 2006
- Evolving better nanoparticles: Genetic algorithms for optimising cluster geometriesDalton Transactions, 2002
- Global cluster geometry optimization by a phenotype algorithm with Niches: Location of elusive minima, and low-order scaling with cluster sizeJournal of Computational Chemistry, 1999
- Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germaniumPhysical Review B, 1994
- Global geometry optimization of clusters using genetic algorithmsThe Journal of Physical Chemistry, 1993
- Optimization by Simulated AnnealingScience, 1983
- Effective ionic radii in oxides and fluoridesActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1969