Dresden 2011 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 20: Poster: Computational Soft Matter Physics

CPP 20.4: Poster

Dienstag, 15. März 2011, 18:00–20:00, P2

Stochastic optimization of capping potentials for mixed QM/MM calculations — •Christoph Schiffmann and Daniel Sebastiani — Freie Universität Berlin, Institut für Theoretische Physik, Arnimallee 14, 14195 Berlin

We present a stochastic scheme to design & optimize capping potentials for use at the QM/MM boundary in mixed ab initio-classical calculations. In our scheme, the terminal atoms in the quantum subsystem are replaced by optimized capping pseudopotentials. Our aim is to minimize the perturbations in the electronic structure due to the cleaving of covalent bonds across the QM/MM boundary.

Komin, S.; Sebastiani, D. JCTC 2009, 5, 1490-1498

Schiffmann C.; Sebastiani D. (submitted)