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);

Quantum Mechanical Methods for Spectroscopic Calculations of High Dimensional Molecular Systems / M. Ceotto, R. Conte, G. Di Liberto, F. Gabas, M. Buchholz, F. Grossmann, M. Micciarelli, A. Jaime Suarez. ((Intervento presentato al Center for Complexity & Biosystem. convegno Seminar Center for Complexity & Biosystem tenutosi a Milano nel 2019.

Quantum Mechanical Methods for Spectroscopic Calculations of High Dimensional Molecular Systems

M. Ceotto;R. Conte;G. Di Liberto;F. Gabas;M. Buchholz;M. Micciarelli;
2019-01-31

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. 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
Quantum Mechanical Methods for Spectroscopic Calculations of High Dimensional Molecular Systems / M. Ceotto, R. Conte, G. Di Liberto, F. Gabas, M. Buchholz, F. Grossmann, M. Micciarelli, A. Jaime Suarez. ((Intervento presentato al Center for Complexity & Biosystem. convegno Seminar Center for Complexity & Biosystem tenutosi a Milano nel 2019.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/626789
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