Solving the time-dependent Schroedinger Equation for polyatomic systems

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• Dr Graham Worth, Chemistry Dept., U of Birmingham
• Thursday 11 February 2010, 13:45-15:00
• Theory Library.

If you have a question about this talk, please contact Dr Dimitri M Gangardt.

The computational resources required to solve the time-dependent Schroedinger equation typically scale exponentially with the number of degrees of freedom to be described. As a result standard techniques, such as using a basis set expansion, are restricted to treating 3 or 4 atoms. This is not enough for the needs of studying systems of interest to the vast majority of chemists. The development of the multi-configurational time-dependent Hartree method allows us to treat of the order of 10-20 degrees of freedom completely, and recent developments promise the inclusion of an environment to allow even larger systems to be accessed. Of particular interest to me are laser spectroscopy experiments which are able to provide information on dynamical processes that occur after photoexcitation. The results of these experiments, especially on polyatomic molecules, are often hard to interpret without computer simulations, and full quantum dynamics calculations often cannot be avoided due to the presence of non-adiabatic effects in which the nuclear and electronic motions are coupled. Examples will be given to demonstrate the type of information that can be obtained.

This talk is part of the Theoretical Physics Seminars series.

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