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Min, Seung Kyu
Theoretical/Computational Chemistry Group for Excited State Phenomena
Research Interests
  • Excited state dynamics, photosynthesis, solarcell, light-driven molecular machine

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The exact forces on classical nuclei in non-adiabatic charge transfer

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Title
The exact forces on classical nuclei in non-adiabatic charge transfer
Author
Agostini, FedericaAbedi, AliSuzuki, YasumitsuMin, Seung KyuMaitra, Neepa T.Gross, E. K. U.
Keywords
SEMICLASSICAL SCATTERING THEORY; COMPLEX MOLECULAR-SYSTEMS; DENSITY-FUNCTIONAL THEORY; SURFACE HOPPING APPROACH; ELECTRONIC-TRANSITIONS; QUANTUM TRAJECTORIES; SCHRODINGER-EQUATION; LIOUVILLE EQUATION; PROTON-TRANSFER; DYNAMICS
Issue Date
2015-02
Publisher
AMER INST PHYSICS
Citation
JOURNAL OF CHEMICAL PHYSICS, v.142, no.8, pp.084303-1 - 084303-16
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. (C) 2015 AIP Publishing LLC.
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DOI
10.1063/1.4908133
ISSN
0021-9606
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PHY_Journal Papers
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