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Unravelling Time-resolved Spectra Using Quantum Dynamics Simulations

Date Do, 18.02.2016 - Do, 18.02.2016
Time 16.30
Speaker Prof. Graham Worth, Dept. of Chemistry, University of Birmingham, Edgbaston, Birmingham
Location EPF Lausanne, CH G1 495
Program Time-resolved spectroscopy is able to probe the fundamental dynamics of molecular systems after photo-excitation, and is now a well established technique. The signal obtained, however, is often complicated due to the large number of vibronic states excited by short laser pulses. To unravel the signal and determine exactly what is going on, computer simulations are often an essential tool. Unfortunately, this requires solving the time-dependent Schroedinger Equation for multi-dimensional systems, a computationally hard problem. The multi-configurational time-dependent Hartree (MCTDH) approach is one of the few methods able to simulate the quantum dynamics of systems with 10-100 atoms over a few hundred femtoseconds in full detail. Using observables calculated from simulations, we have been able to identify processes such as ultrafast inter-system crossing in benzene, the importance of rydberg states in heteroaromatic molecules, and a novel charge transfer state in the pyrrole dimer. Work is still ongoing to make the method more general and flexible.
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