Exploration and optimization in crystal structure prediction: combining basin hopping with quasi-random sampling

Yang, Shiyue and Day, Graeme M. (2021) Exploration and optimization in crystal structure prediction: combining basin hopping with quasi-random sampling. Journal of Chemical Theory and Computation, 17 (3), 1988-1999. (doi:10.1021/acs.jctc.0c01101).

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Abstract

We describe the implementation of a Monte Carlo basin hopping (BH) global optimization procedure for the prediction of molecular crystal structures. The BH method is combined with quasi-random (QR) structure generation in a hybrid method for crystal structure prediction, QR-BH, which combines the low-discrepancy sampling provided by QR sequences with BH 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 QR sampling, while maintaining the efficient location of higher energy structures that are important for identifying important polymorphs.

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