Dresden 2014 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 30: Topical Session: Thermodynamics at the nano scale III - Novel experimental and theoretical approaches

MM 30.2: Vortrag

Dienstag, 1. April 2014, 16:00–16:15, BAR 205

Gaussian Approximation Potential: an interatomic potential derived from first principles Quantum Mechanics — •Albert Bartók-Pártay and Gábor Csányi — Department of Engineering, University of Cambridge, Trumpington Street, CB21PZ, Cambridge, UK

We present a method that allows the exploration of the DFT Born-Oppenheimer potential energy surface by interpolating between precomputed values at a set of points in atomic configuration space. The resulting model does not have a fixed functional form and hence is capable of modelling complex potential energy landscapes. In order to achieve this, we developed an invariant representation of the atomic environment. The potential is systematically improvable with more data. The accuracy of this interpolated PES is remarkable for a wide variety of systems, including semiconductors, metals and polarisable crystals.