Quantum Mechanical Methods for Spectroscopic Calculations of High Dimensional Molecular Systems

Michele Ceotto
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.

References
1. M. Micciarelli, R. Conte, J. Suarez, and M. Ceotto, JCP 149, 064115 (2018);
2. M. Buchholz, F. Grossmann, and M. Ceotto, JCP 148, 114107 (2018);
3. G. Di Liberto, R. Conte, and M. Ceotto, JCP 148, 104302 (2018);
4. G. Di Liberto, R. Conte, and M. Ceotto, JCP 148, 014307 (2018);
5. M. Buchholz, F. Grossmann, and M. Ceotto, JCP 147, 164110 (2017);
6. M. Ceotto, G. Di Liberto, and R. Conte, PRL 119, 010401 (2017);
7. F. Gabas, R. Conte, and M. Ceotto, JCTC 13, 2378-2388 (2017);
8. G. Di Liberto, M. Ceotto, JCP 145, 144107 (2016);
9. M. Buchholz, F. Grossmann, M. Ceotto, JCP 144, 094102 (2016);