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SUMMARY:Unravelling Time-resolved Spectra Using Quantum Dynamics Simulatio
 ns
DTSTART:20160218T163000
DTEND:20160218T173000
DTSTAMP:20260406T152834Z
UID:8c3c58766318e722276177e4d580ddfe3ab78755a85a7e87aa6e2467
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Graham Worth\nDept. of Chemistry\, University of Birmin
 gham\, Edgbaston\, Birmingham  B15 2TT\, U.K.                
     \nTime-resolved spectroscopy is able to probe the fundamental dynami
 cs of molecular systems after photo-excitation\, and is now a well establi
 shed technique. The signal obtained\, however\, is often complicated due t
 o the large number of vibronic states excited by short laser pulses. To un
 ravel the signal and determine exactly what is going on\, computer simulat
 ions are often an essential tool. Unfortunately\, this requires solving th
 e time-dependent Schroedinger Equation for multi-dimensional systems\, a c
 omputationally hard problem. The multi-configurational time-dependent Hart
 ree (MCTDH) approach is one of the few methods able to simulate the quantu
 m 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 ben
 zene\, 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.
LOCATION:CH G1 495 https://plan.epfl.ch/?room==CH%20G1%20495
STATUS:CONFIRMED
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