Exploration and Optimization in Crystal Structure Prediction: Combining Basin Hopping with Quasi-Random Sampling
Keyword(s):
We describe the implementation of a Monte Carlo basin hopping global optimization procedure for the prediction of molecular crystal structure. The basin hopping method is combined with quasi-random structure generation in a hybrid method for crystal structure prediction, QR-BH, which combines the low-discrepancy sampling provided by quasi-random sequences with basin hopping's efficiency at locating low energy structures. Through tests on a set of single-component molecular crystals and co-crystals, we demonstrate that QR-BH provides faster location of low energy structures than pure quasi-random sampling, while maintaining the efficient location of higher energy structures that are important for identifying important polymorphs.
2020 ◽
Keyword(s):
2019 ◽
Vol 15
(6)
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pp. 3889-3900
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Keyword(s):
2014 ◽
Vol 70
(a1)
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pp. C1618-C1618
2000 ◽
Vol 56
(s1)
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pp. s129-s129
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2019 ◽
2009 ◽
Vol 113
(51)
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pp. 16303-16313
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Keyword(s):
1999 ◽
Vol 20
(8)
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pp. 799-812
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