Berlin 2014 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 4: Theory 1: Molecular Dynamics

MO 4.6: Vortrag

Montag, 17. März 2014, 15:30–15:45, BEBEL SR144

Linear dimensionality reduction in reactive quantum dynamics using reduced intrinsic reaction coordinates — •Julius Zauleck, Sebastian Thallmair, Matthias Loipersberger, and Regina de Vivie-Riedle — Department Chemie, Ludwig-Maximilians-Universität München

The curse of dimensionality might be the most important obstacle for quantum dynamical calculations of molecules with more than only a few atoms. In the field of reaction dynamics this usually is approached by reducing the dimensionality of the problem. This reduction presents itself with some intrinsic problems, since one has to find dimensions which can be neglected without knowing the quantum dynamical propagation in full dimensions. A common method is to choose a number of internal coordinates which appear to describe most of the chemical reaction. Valuable information for this choice is often given by critical points along the reaction as well as the intrinsic reaction coordinate.

We present an alternative way by also using the intrinsic reaction coordinate and additional criteria to find a suited subspace of the full problem. Here it is demanded of the subspace to be a constant linear combination of the underlying Cartesian coordinates of the atoms. This pleasantly results in a diagonal kinetic energy operator. The subspace also has to be the best choice of all the analyzed subspaces. Possible criteria defining the quality of this choice will be presented along with examples.