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Rassolov Vitaly, Department of Chemistry and Biochemistry

Quantum Chemistry, Electron Correlation Effects in Molecules

 

Rassolov Research

It is well known to theorists that most chemical reactions require quantum description of nuclei due to the effects of tunneling, zero point energy, and non-adiabatic phenomena. It is appealing to describe quantum effects using semiclassical methods. The problem is that modern semiclassical methods are often more expensive than full quantum treatment, and their error is difficult to assess. My group develops a method based on Bohmian trajectories that is very inexpensive at the semiclassical limit, favorably compares to other semiclassical methods (such as Herman-Kluk), and is systematically improvable.