Regensburg 2016 – wissenschaftliches Programm
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DS: Fachverband Dünne Schichten
DS 50: Frontiers of Electronic Structure Theory: Focus on Topology and Transport V
(Joint session of DS and O, organized by O)
DS 50.5: Vortrag
Donnerstag, 10. März 2016, 16:00–16:15, H24
Representing energy landscapes by combining neural networks and the empirical valence bond method — •Sinja Klees1, Ramona Ufer2, Volodymyr Sergiievskyi2, Eckhard Spohr2, and Jörg Behler1 — 1Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany — 2Lehrstuhl für Theoretische Chemie, Universität Duisburg-Essen, D-45141 Essen, Germany
In recent years, artificial neural networks (NNs) have become a powerful method to develop reactive interatomic potentials for large systems. However, the construction of NN potentials can become computationally very demanding due to the high dimensionality of the configuration space, which needs to be mapped by reference electronic structure calculations. Combining NN potentials with the empirical valence bond (EVB) method offers a promising approach to derive the potential energy of complex systems with substantially reduced effort, since the size of the reference structures can be strongly decreased. Preliminary results will be discussed and compared to density functional theory data.