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MM: Fachverband Metall- und Materialphysik

MM 4: Methods in Computational Materials Modelling (methodological aspects, numerics)

MM 4.9: Vortrag

Montag, 1. April 2019, 12:30–12:45, H45

A local Bayesian optimizer for atomic structures — •Estefanía Garijo del Río, Jens Jørgen Mortensen, and Karsten Wedel Jacobsen — CAMD, Department of Physics, Technical University of Denmark

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 conjugate gradient or BFGS in most 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.