Modeling vibrational resonance in linear hydrocarbon chain with a mixed quantum-classical method.
The quantum dynamics of a vibrational excitation in a linear hydrocarbon model system is studied with a new mixed quantum-classical method. The method is suited to treat many-body systems consisting of a low dimensional quantum primary part coupled to a classical bath. The dynamics of the primary part is governed by the quantum corrected propagator, with the corrections defined in terms of matrix elements of zeroth order propagators. The corrections are taken to the classical limit by introducing the frozen Gaussian approximation for the bath degrees of freedom. The ability of the method to describe dynamics of multidimensional systems has been tested. The results obtained by the method have been compared to previous quantum simulations performed with the quasiadiabatic path integral method.
Department of Biophysics, Albert Einstein College of Medicine, 1300 Morris Park Ave., Bronx, New York 10461, USA.
David
D
Gelman
Steven D
SD
Schwartz
D000465:Algorithms; D003198:Computer Simulation; D006838:Hydrocarbons / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D011789:Quantum Theory; D013816:Thermodynamics; D014732:Vibration
D006838:Hydrocarbons