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MM: Fachverband Metall- und Materialphysik

MM 48: Methods in Computational Materials Modelling VI: Algorithms

MM 48.3: Vortrag

Donnerstag, 19. März 2015, 10:45–11:00, H 0106

A QM/MM method to study solid-solid interfaces — •Sara Panahian Jand¹, Pouya Partovi-Azar², Setareh Javadi Dogahe¹, and Payam Kaghazchi¹ — ¹Physikalische und Theoretische Chemie, Freie Universität Berlin, Takustr. 3, 14195 Berlin, Germany — ²Department Chemie, Technische Chemie, Universität Paderborn, 33098 Paderborn, Germany

The hybrid quantum mechanics/molecular mechanics (QM/MM) approach is a promising method to study large systems on the atomic scale. In this work we present our recently developed QM/MM method that can be used to study solid-solid interfaces. In this method, the QM region is described by density functional theory (DFT). For the MM region we discuss the influence of choosing different classical potentials on the QM/MM results. The point charges which are required for the coulomb interactions as well as van der Waals parameters are obtained independently by fitting the classical potentials to DFT-based electrostatic energies and long-range dispersion energies (calculated by the Quantum Harmonic Oscillator model with Maximally Localized Wannier Functions), respectively. The remaining parameters for the MM region are evaluated by comparing physical quantities calculated with DFT and those calculated with classical potentials. We finally show the application of our QM/MM approach to study solid electrolyte interphases in Li-ion batteries.