A new semiclassical "divide-and-conquer" method is presented with the aim of demonstrating that quantum dynamics simulations of high dimensional molecular systems are doable. The method is first tested by calculating the quantum vibrational power spectra of water, methane, and benzene - three molecules of increasing dimensionality for which benchmark quantum results are available - and then applied to C60, a system characterized by 174 vibrational degrees of freedom. Results show that the approach can accurately account for quantum anharmonicities, purely quantum features like overtones, and the removal of degeneracy when the molecular symmetry is broken.

Ceotto, M., Di Liberto, G., Conte, R. (2017). Semiclassical "divide-and-Conquer" Method for Spectroscopic Calculations of High Dimensional Molecular Systems. PHYSICAL REVIEW LETTERS, 119(1), 1-7 [10.1103/PhysRevLett.119.010401].

Semiclassical "divide-and-Conquer" Method for Spectroscopic Calculations of High Dimensional Molecular Systems

G. Di Liberto;
2017

Abstract

A new semiclassical "divide-and-conquer" method is presented with the aim of demonstrating that quantum dynamics simulations of high dimensional molecular systems are doable. The method is first tested by calculating the quantum vibrational power spectra of water, methane, and benzene - three molecules of increasing dimensionality for which benchmark quantum results are available - and then applied to C60, a system characterized by 174 vibrational degrees of freedom. Results show that the approach can accurately account for quantum anharmonicities, purely quantum features like overtones, and the removal of degeneracy when the molecular symmetry is broken.
Articolo in rivista - Articolo scientifico
Semiclassical Molecular dynamics
English
2017
119
1
1
7
010401
partially_open
Ceotto, M., Di Liberto, G., Conte, R. (2017). Semiclassical "divide-and-Conquer" Method for Spectroscopic Calculations of High Dimensional Molecular Systems. PHYSICAL REVIEW LETTERS, 119(1), 1-7 [10.1103/PhysRevLett.119.010401].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/289101
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