Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference

Author(s)
Ryosuke Jinnouchi, Jonathan Lahnsteiner, Ferenc Karsai, Georg Kresse, Menno Bokdam
Organisation(s)
Computational Materials Physics
Journal
Physical Review Letters
Volume
122
No. of pages
5
ISSN
0031-9007
DOI
https://doi.org/10.1103/PhysRevLett.122.225701
Publication date
06-2019
Publication status
Published
Peer reviewed
Yes
Austrian Fields of Science 2012
103018 Materials physics
Keywords
TOTAL-ENERGY CALCULATIONS, CRYSTAL-STRUCTURE, ORGANIC CATIONS, POTENTIALS, DYNAMICS
Portal url
https://ucris.univie.ac.at/portal/en/publications/phase-transitions-of-hybrid-perovskites-simulated-by-machinelearning-force-fields-trained-on-the-fly-with-bayesian-inference(1ad2c78b-2d4b-4a68-b137-9d1ab4bb6c25).html