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physics.comp-ph2020★ 2 cited
Numerical Quality Control for DFT-based Materials Databases
Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek +10
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scien…
physics.comp-ph2018★ 96 cited
A local Bayesian optimizer for atomic structures
Estefanía Garijo del Río, Jens Jørgen Mortensen, Karsten W. Jacobsen
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, c…