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• W2079195462 endingPage "084303" @default.
• W2079195462 startingPage "084303" @default.
• W2079195462 abstract "The decomposition of electronic and nuclear motion presented in Abedi et al. [Phys. Rev. Lett. 105, 123002 (2010)] yields a time-dependent potential that drives the nuclear motion and fully accounts for the coupling to the electronic subsystem. Here, we show that propagation of an ensemble of independent classical nuclear trajectories on this exact potential yields dynamics that are essentially indistinguishable from the exact quantum dynamics for a model non-adiabatic charge transfer problem. We point out the importance of step and bump features in the exact potential that are critical in obtaining the correct splitting of the quasiclassical nuclear wave packet in space after it passes through an avoided crossing between two Born-Oppenheimer surfaces and analyze their structure. Finally, an analysis of the exact potentials in the context of trajectory surface hopping is presented, including preliminary investigations of velocity-adjustment and the force-induced decoherence effect." @default.
• W2079195462 created "2016-06-24" @default.
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• W2079195462 creator A5054153276 @default.
• W2079195462 date "2015-02-28" @default.
• W2079195462 modified "2023-10-16" @default.
• W2079195462 title "The exact forces on classical nuclei in non-adiabatic charge transfer" @default.
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• W2079195462 doi "https://doi.org/10.1063/1.4908133" @default.
• W2079195462 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25725727" @default.
• W2079195462 hasPublicationYear "2015" @default.
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