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• W2947114636 startingPage "204124" @default.
• W2947114636 abstract "We present a semiclassical approach for nonadiabatic molecular dynamics based on the Ehrenfest method with corrections for decoherence and detailed balance. Decoherence is described via a coherence penalty functional that drives dynamics away from regions in Hilbert space characterized by large values of coherences. Detailed balance is incorporated by modification of the off-diagonal matrix elements with a quantum correction factor used in semiclassical approximations to quantum time-correlation functions. Both decoherence and detailed balance corrections introduce nonlinear terms to the Schrödinger equation. At the same time, the simplicity of fully deterministic dynamics and a single trajectory for each initial condition is preserved. In contrast, surface hopping is stochastic and requires averaging over multiple realization of the stochastic process for each initial condition. The Ehrenfest-decoherence-detailed-balance (Ehrenfest-DDB) method is adapted to the classical path approximation and ab initio time-dependent density functional theory and applied to an experimentally studied nanoscale system consisting of a fluorophore molecule and an scanning tunneling microscopy tip and undergoing current-induced charge injection, cooling, and recombination. Ehrenfest-DDB produces time scales that are similar to those obtained with decoherence induced surface hopping, which is a popular nonadiabatic molecular dynamics technique applied to condensed matter. At long times, Ehrenfest-DDB dynamics slows down considerably because the detailed balance correction makes off-diagonal elements go to zero on approach to Boltzmann equilibrium. The Ehrenfest-DDB technique provides efficient means to study quantum dynamics in large systems." @default.
• W2947114636 created "2019-06-07" @default.
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• W2947114636 date "2019-05-28" @default.
• W2947114636 modified "2023-10-14" @default.
• W2947114636 title "Ehrenfest and classical path dynamics with decoherence and detailed balance" @default.
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• W2947114636 doi "https://doi.org/10.1063/1.5095810" @default.
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