Local Bayesian optimizer for atomic structures

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A local optimization method based on Bayesian Gaussian processes is developed and applied to atomic structures. The method is applied to a variety of systems including molecules, clusters, bulk materials, and molecules at surfaces. The approach is seen to compare favorably to standard optimization algorithms like the conjugate gradient or Broyden-Fletcher-Goldfarb-Shanno in all cases. The method relies on prediction of surrogate potential energy surfaces, which are fast to optimize, and which are gradually improved as the calculation proceeds. The method includes a few hyperparameters, the optimization of which may lead to further improvements of the computational speed.
Original languageEnglish
Article number104103
JournalPhysical Review B
Volume100
Issue number10
Number of pages9
ISSN1098-0121
DOIs
Publication statusPublished - 2019
CitationsWeb of Science® Times Cited: No match on DOI

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