I will present some novel semiclassical methods designed for spectroscopic calculations of high dimensional and/or condensed phase systems. Some of the 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 within 10-20 wavenumbers Mean Absolute Error average respect to the exact or experiments when available, and are amenable to ab initio molecular dynamics simulations. References 1. F. Gabas, G. Di Liberto, R. Conte, and M. Ceotto, Chemical Science 9 (41), 7885-8026 (2018); 2. M. Micciarelli, R. Conte, J. Suarez, and M. Ceotto, JCP 149, 064115 (2018); 3. M. Buchholz, F. Grossmann, and M. Ceotto, JCP 148, 114107 (2018); 4. G. Di Liberto, R. Conte, and M. Ceotto, JCP 148, 104302 (2018); 5. G. Di Liberto, R. Conte, and M. Ceotto, JCP 148, 014307 (2018); 6. M. Buchholz, F. Grossmann, and M. Ceotto, JCP 147, 164110 (2017); 7. M. Ceotto, G. Di Liberto, and R. Conte, PRL 119, 010401 (2017); 8. F. Gabas, R. Conte, and M. Ceotto, JCTC 13, 2378-2388 (2017); 9. M. Buchholz, F. Grossmann, M. Ceotto, JCP 144, 094102 (2016);

Semiclassical Molecular Dynamics and its Implementation for Spectroscopic Calculations of High Dimensional and Condensed Phase Molecular Systems / M. Ceotto, R. Conte, G. DI LIBERTO, F. Gabas, M. Buchholz, F. Grossmann, M. Micciarelli, A. Jaime Suarez. ((Intervento presentato al convegno Seminario di Dipartimento tenutosi a Pisa nel 2019.

Semiclassical Molecular Dynamics and its Implementation for Spectroscopic Calculations of High Dimensional and Condensed Phase Molecular Systems

M. Ceotto;R. Conte;G. DI LIBERTO;F. Gabas;M. Buchholz;M. Micciarelli;
2019-02-13

Abstract

I will present some novel semiclassical methods designed for spectroscopic calculations of high dimensional and/or condensed phase systems. Some of the 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 within 10-20 wavenumbers Mean Absolute Error average respect to the exact or experiments when available, and are amenable to ab initio molecular dynamics simulations. References 1. F. Gabas, G. Di Liberto, R. Conte, and M. Ceotto, Chemical Science 9 (41), 7885-8026 (2018); 2. M. Micciarelli, R. Conte, J. Suarez, and M. Ceotto, JCP 149, 064115 (2018); 3. M. Buchholz, F. Grossmann, and M. Ceotto, JCP 148, 114107 (2018); 4. G. Di Liberto, R. Conte, and M. Ceotto, JCP 148, 104302 (2018); 5. G. Di Liberto, R. Conte, and M. Ceotto, JCP 148, 014307 (2018); 6. M. Buchholz, F. Grossmann, and M. Ceotto, JCP 147, 164110 (2017); 7. M. Ceotto, G. Di Liberto, and R. Conte, PRL 119, 010401 (2017); 8. F. Gabas, R. Conte, and M. Ceotto, JCTC 13, 2378-2388 (2017); 9. M. Buchholz, F. Grossmann, M. Ceotto, JCP 144, 094102 (2016);
Settore CHIM/02 - Chimica Fisica
Semiclassical Molecular Dynamics and its Implementation for Spectroscopic Calculations of High Dimensional and Condensed Phase Molecular Systems / M. Ceotto, R. Conte, G. DI LIBERTO, F. Gabas, M. Buchholz, F. Grossmann, M. Micciarelli, A. Jaime Suarez. ((Intervento presentato al convegno Seminario di Dipartimento tenutosi a Pisa nel 2019.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/626791
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