Fewest switches adiabatic surface hopping as applied to vibrational energy relaxation |
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Authors: | Käb Günter |
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Institution: | Max-Planck-Institut für Biophysikalische Chemie, Am Fassberg 11, D-37077 G?ttingen, Germany. gkaeb@gwdg.de |
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Abstract: | In this contribution quantum/classical surface hopping methodology is applied to vibrational energy relaxation of a quantum oscillator in a classical heat bath. The model of a linearly damped (harmonic) oscillator is chosen which can be mapped onto the Brownian motion (Caldeira-Leggett) Hamiltonian. In the simulations Tully's fewest switches surface hopping scheme is adopted with inclusion of dephasing in the adiabatic basis using a simple decoherence algorithm. The results are compared to the predictions of a Redfield-type quantum master equation modeling using the classical heat bath force correlation function as input. Thereby a link is established between both types of quantum/classical approaches. Viewed from the latter perspective, surface hopping with dephasing may be interpreted as "on-the-fly" stochastic realization of a quantum/classical Pauli master equation. |
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