Mortaza Aghtar, Jörg Liebers, Johan Strümpfer, Klaus Schulten, and
Ulrich Kleinekathöfer.
Juxtaposing density matrix and classical path-based wave packet
dynamics.
Journal of Chemical Physics, 136:214101, 2012.
(9 pages).
(PMC: PMC3376871)
AGHT2012
In many physical, chemical, and biological systems energy and charge transfer processes
are of utmost importance. To determine the influence of the environment on these
transport processes, equilibrium molecular dynamics simulations become more and more
popular. From these simulations, one usually determines the thermal fluctuations of
certain energy gaps, which are then either used to perform ensemble-averaged wave
packet simulations, also called Ehrenfest dynamics, or to employ a density matrix approach
via spectral densities. These two approaches are analyzed through energy gap fluctuations
that are generated to correspond to a predetermined spectral density. Subsequently,
density matrix and wave packet simulations are compared through population dynamics
and absorption spectra for different parameter regimes. Furthermore, a previously
proposed approach to enforce the correct long-time behaviour in the wave packet
simulations is probed and an improvement is proposed.
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