I will present some novel semiclassical methods designed for spectroscopic IR calculations of high dimensional and/or condensed phase systems. These methods are based on a “divide-and-conquer” approach,[1-3] where the full dimensional spectra are obtained as a composition of several lower dimensional ones or exploit hierarchically the different levels of accuracy of different semiclassical propagators.[4-6] All methods are within 10-20 wavenumbers Mean Absolute Error average respect to the exact or experiments when available,[7,8] and are amenable to ab initio molecular dynamics simulations.[9-11]

Semiclassical molecular dynamics for spectroscopic calculations of high dimensional and condensed phase molecular systems / M. Ceotto, R. Conte, G. Di Liberto, F. Gabas, M. Micciarelli, C. Aieta, G. Bertaina, M. Cazzaniga, M. Buchholz, F. Grossmann, J. Suarez. ((Intervento presentato al convegno Recent advances in quantum dynamics : an E-CAM state-of-the-art workshop tenutosi a Lyon nel 2019.

Semiclassical molecular dynamics for spectroscopic calculations of high dimensional and condensed phase molecular systems

M. Ceotto;R. Conte;G. Di Liberto;F. Gabas;M. Micciarelli;C. Aieta;G. Bertaina;M. Cazzaniga;M. Buchholz;J. Suarez
2019

Abstract

I will present some novel semiclassical methods designed for spectroscopic IR calculations of high dimensional and/or condensed phase systems. These methods are based on a “divide-and-conquer” approach,[1-3] where the full dimensional spectra are obtained as a composition of several lower dimensional ones or exploit hierarchically the different levels of accuracy of different semiclassical propagators.[4-6] All methods are within 10-20 wavenumbers Mean Absolute Error average respect to the exact or experiments when available,[7,8] and are amenable to ab initio molecular dynamics simulations.[9-11]
18-giu-2019
Settore CHIM/02 - Chimica Fisica
Semiclassical molecular dynamics for spectroscopic calculations of high dimensional and condensed phase molecular systems / M. Ceotto, R. Conte, G. Di Liberto, F. Gabas, M. Micciarelli, C. Aieta, G. Bertaina, M. Cazzaniga, M. Buchholz, F. Grossmann, J. Suarez. ((Intervento presentato al convegno Recent advances in quantum dynamics : an E-CAM state-of-the-art workshop tenutosi a Lyon nel 2019.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/651991
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