Semiclassical methods

Solving the nuclear Schrödinger equation for complex molecules is computationally demanding. The computational work grows exponentially in the number of involved nuclei. With the algorithms and hardware currently available, problems with more than, say, five nuclei would be intractable. To be able to tackle higher-dimensional problems we have recently started to investigate approximate methods which take the semiclassical properties of heavy nuclei into account. We are currently pursuing an approach based on Hagedorn wave packets. This work is done in collaboration with Vasile Gradinaru at ETH Zürich.

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