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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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Coupled-Trajectory Quantum-Classical Approach to Electronic Decoherence in Nonadiabatic Processes

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Title
Coupled-Trajectory Quantum-Classical Approach to Electronic Decoherence in Nonadiabatic Processes
Author
Min, Seung KyuAgostini, FedericaGross, Eberhard K. U.
Issue Date
2015-08
Publisher
AMER PHYSICAL SOC
Citation
PHYSICAL REVIEW LETTERS, v.115, no.7, pp.073001
Abstract
We present a novel quantum-classical approach to nonadiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of the electron-nuclear wave function. The method is based on the quasiclassical interpretation of the nuclear wave function, whose phase is related to the classical momentum and whose density is represented in terms of classical trajectories. In this approximation, electronic decoherence is naturally induced as an effect of the coupling to the nuclei and correctly reproduces the expected quantum behavior. Moreover, the splitting of the nuclear wave packet is captured as a consequence of the correct approximation of the time-dependent potential of the theory. This new approach offers a clear improvement over Ehrenfest-like dynamics. The theoretical derivation presented in this Letter is supported by numerical results that are compared to quantum mechanical calculations.
URI
https://scholarworks.unist.ac.kr/handle/201301/16795
URL
http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.115.073001
DOI
10.1103/PhysRevLett.115.073001
ISSN
0031-9007
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CHM_Journal Papers
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