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. For instance, in a system-bath problem lower semiclassical accuracy is dedicated to the bath, while the system is treated with higher accuracy and the system spectrum is eventually singled out. 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);

Semiclassical Methods for Spectroscopic Calculations of High Dimensional Molecular Systems / M. Ceotto, R. Conte, G. DI LIBERTO, F. Gabas, M. Buchholz, F. Grossmann, M. Micciarelli, G. Bertaina, J. SUAREZ CORUJO. ((Intervento presentato al convegno Seminario di Dipartimento Bochum University tenutosi a Bochum nel 2018.

Semiclassical Methods for Spectroscopic Calculations of High Dimensional Molecular Systems

M. Ceotto;R. Conte;G. DI LIBERTO;F. Gabas;M. Buchholz;M. Micciarelli;G. Bertaina;J. SUAREZ CORUJO
2018-10-24

Abstract

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. For instance, in a system-bath problem lower semiclassical accuracy is dedicated to the bath, while the system is treated with higher accuracy and the system spectrum is eventually singled out. 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);
Settore CHIM/02 - Chimica Fisica
Semiclassical Methods for Spectroscopic Calculations of High Dimensional Molecular Systems / M. Ceotto, R. Conte, G. DI LIBERTO, F. Gabas, M. Buchholz, F. Grossmann, M. Micciarelli, G. Bertaina, J. SUAREZ CORUJO. ((Intervento presentato al convegno Seminario di Dipartimento Bochum University tenutosi a Bochum nel 2018.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/626784
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