Regensburg 2013 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 8: Poster: New Instruments and Methods

CPP 8.5: Poster

Montag, 11. März 2013, 17:30–19:30, Poster C

Border Search - Robust potential energy surface mapping technique — •Prokop Hapala and Pavel Jelinek — Institute of Physics , Academy of Sciences of the Czech Republic, Cukrovarnická 10, Prague, 16253, Czech Republic

Mapping of Potential Energy Surface (PES), searching for local and global minima of atomistic systems or paths with minimal energy barrier between these local minima is a long term goal of computational chemistry and material science. We propose novel robust method inspired by Metadynamics [1] providing advantages in several aspects: (a) No force evaluation is needed. (b) Positions in configuration space are sampled systematically and homogeneously. (c) Method setup has less parameters and is easier to control. (d) Lowest energy barrier is always found. (e) Number of PES evaluations required to reliable exploration of lowest energy path to neighboring local minimum is reduced by prohibiting re-examination of the same area.

[1] B. Ensing, et. al. Metadynamics as a tool for exploring free energy landscapes of chemical reactions. Acc. Chem. Res., 39, 73-81 (2006).