Fewest switches adiabatic surface hopping as applied to vibrational energy relaxation

The Journal of Physical Chemistry. a
Günter Käb

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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Citations

Oct 15, 2010·The Journal of Chemical Physics·Giovanni GranucciAlberto Zoccante
Jun 21, 2012·The Journal of Chemical Physics·Ruomu Jiang, Edwin L Sibert
Dec 20, 2012·The Journal of Chemical Physics·Heather M JaegerOleg V Prezhdo
Dec 2, 2009·The Journal of Chemical Physics·Adolfo BastidaBeatriz Miguel
Apr 14, 2007·The Journal of Chemical Physics·Giovanni Granucci, Maurizio Persico
Dec 23, 2015·Journal of Chemical Theory and Computation·Kochise BennettShaul Mukamel
Aug 9, 2016·The Journal of Chemical Physics·Alexander SchubertChristoph Meier
Feb 7, 2012·The Journal of Physical Chemistry. B·Adolfo BastidaSebastián Fernández-Alberti
May 10, 2020·The Journal of Chemical Physics·Pratip ChakrabortySpiridoula Matsika
Jan 13, 2021·Journal of Chemical Theory and Computation·Aarti Sindhu, Amber Jain
Dec 22, 2017·The Journal of Physical Chemistry. a·Amber Jain, Joseph E Subotnik
Jul 25, 2019·Journal of Chemical Theory and Computation·Felix PlasserLeticia González

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