TCB Publications - Abstract

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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