Quantum Mechanical Methods for Spectroscopic Calculations of High Dimensional Molecular Systems
January 31, 2019
Chemistry Department, University of Milan
Authors: Michele Ceotto, Riccardo Conte, Giovanni Di Liberto, Fabio Gabas, Max Buchholz, Frank Grossmann, Marco Micciarelli, and Jaime Suarez
Affiliation: Dipartimento di Chimica, Università degli Studi di Milano, via C. Golgi 19, 20133 Milano, Italy
I will present some novel semiclassical methods for spectroscopic calculations. These approaches can be employed for spectroscopic calculations of gas-phase molecular and supramolecular systems up to hundreds of degrees of freedom, as well as to condensed phase systems. Some methods are based on a “divide-and-conquer” approach, where the full dimensional spectra are obtained as a composition of several lower dimensional ones. Others exploit hierarchically the different levels of accuracy of different semiclassical propagators.
All methods are amenable to ab initio molecular dynamics simulations.
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