Berlin 2015 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 60: Dielectric and Molecular/Water Interfaces

O 60.1: Vortrag

Mittwoch, 18. März 2015, 15:00–15:15, MA 043

Towards molecular dynamics simulations of electrolytes in water employing neural network potentials — •Sinja Klees and Jörg Behler — Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany

In recent years, artificial neural networks (NNs) have become a promising method to construct reliable and unbiased interatomic potentials for a wide range of systems. By interpolating the energies and forces obtained from first-principles calculations, NN potentials can be constructed systematically and allow to perform large-scale molecular dynamics simulations several orders of magnitude faster than the underlying electronic structure method. Here, we explore the applicability of NN potentials to electrolytes in water. First preliminary results are discussed and compared to density functional theory data.