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Nonadiabatic molecular dynamics simulation: An approach based on quantum measurement picture
25. D. Kafri
, J. M. Taylor
, and G. J. Milburn
, “A classical channel model for gravitational decoherence
26. H. M. Wiseman and G. J. Milburn, Quantum Measurement and Control (Cambridge University Press, 2010).
30.The adiabatic and nonadiabatic regions are defined by the standard adiabatic condition in the textbook of quantum mechanics. In practice, one may determine the nonadiabatic crossing area from .
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Mixed-quantum-classical molecular dynamics simulation implies an effective quantum measurement on the electronic states by the classical motion of atoms. Based on this insight, we propose a quantum trajectory mean-field approach for nonadiabatic molecular dynamics simulations. The new protocol provides a natural interface between the separate quantum and classical treatments, without invoking artificial surface hopping algorithm. Moreover, it also bridges two widely adopted nonadiabatic dynamics methods, the Ehrenfest mean-field theory and the trajectory surface-hopping method. Excellent agreement with the exact results is illustrated with representative model systems, including the challenging ones for traditional methods.
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