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USPEX—Evolutionary crystal structure prediction

Computer Physics Communications · 2006 · Vol. 175(11-12) · pp. 713–720

Colin W. Glass✉(ETH Zurich)Artem R. Oganov(ETH Zurich)Nikolaus Hansen(ETH Zurich)

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Machine Learning in Materials Science Computational Drug Discovery Methods Protein Structure and DynamicsCrystal structure predictionEvolutionary algorithmMetastabilityCrystal structureComputer scienceFocus (optics)Unit (ring theory)AlgorithmTheoretical computer scienceMathematical optimization

Citations

1,243

FWCI

7.83

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References

25

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98%

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References

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Physical review. B, Condensed matter · 1996 · 117,292 citations

The SIESTA method for<i>ab initio</i>order-<i>N</i>materials simulation

Journal of Physics Condensed Matter · 2002 · 11,717 citations

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