Dresden 2017 – scientific programme

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DY: Fachverband Dynamik und Statistische Physik

DY 15: Quantum Dynamics, Decoherence, Quantum Information

DY 15.1: Talk

Tuesday, March 21, 2017, 09:30–09:45, ZEU 160

Application of a Discrete Bessel Transform on Wave Packet Dynamics in Jacobian Coordinates — •Jan-Erik Oest and Thorsten Klüner — Institute of Chemistry, Carl von Ossietzky University Oldenburg, 26111 Oldenburg, Germany

Accurate and efficient high-dimensional wave packet dynamics is a goal that has yet to be reached, since this approach is crucial for understanding quantum mechanical phenomena and receiving state resolved expectation values. In spherical coordinates the radial part poses a difficult challenge albeit its superiority to alternative cartesian coordinates with respect to memory requirements due to reduced dimensionality in a restricted coordinate space. In the present work, we try to use the fact that Bessel functions of the first kind are radial eigenfunctions of the Laplacian as a means to construct a basis for expanding the wave function, which allows for an elegant and efficient transformation of the radial coordinate between position- and momentum-space in a Jacobian coordinate system.

This method has been implemented into our current code DYN7D, which allows for an efficient treatment of seven-dimensional quantum dynamics on surfaces, and a comparison of the performance and accuracy of this approach to conventional FFT-methods has been made. The system of particular interest is water on TiO₂ and its photocatalytic activity considering its potential for the generation of solar fuels.