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MO: Fachverband Molekülphysik

MO 2: Theory: Quantum Chemistry and Molecular Dynamics

MO 2.10: Talk

Monday, March 14, 2011, 12:45–13:00, MER 02

An accurate representation of the ab initio potential-energy surface of the water dimer by neural networks — •Tobias Morawietz, Vikas Sharma, and Jörg Behler — Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany

Understanding the properties of water still represents a significant challenge for theory and experiment. Investigations using computer simulations, e.g. by molecular dynamics, require a reliable description of the atomic interactions. A large number of efficient potentials for water has been published in past decades. A promising way for the construction of potential-energy surfaces (PESs) is based on artificial neural networks (NNs). These flexible functions allow to interpolate a set of energies and forces obtained from electronic structure calculations very accurately. We present results for the water dimer as a first step towards the construction of a NN potential for liquid water. The properties of the potential are analyzed and the obtained results are compared to electronic structure calculations.