Journal ArticleDOI
Semiclassical Description of Nonadiabatic Quantum Dynamics
Gerhard Stock,Michael Thoss +1 more
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In this article, a semiclassical approach is presented that allows us to extend the usual Van Vleck-Gutzwiller formulation to the description of nonadiabatic quantum dynamics on coupled potential energy surfaces.Abstract:
A semiclassical approach is presented that allows us to extend the usual Van Vleck--Gutzwiller formulation to the description of nonadiabatic quantum dynamics on coupled potential-energy surfaces. Based on Schwinger's theory of angular momentum, the formulation employs an exact mapping of the discrete quantum variables onto continuous degrees of freedom. The resulting dynamical problem is evaluated through a semiclassical initial-value representation of the time-dependent propagator. As a first application we have performed semiclassical simulations for a spin-boson model, which reproduce the exact quantum-mechanical results quite accurately.read more
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Book ChapterDOI
Decoherence in Combined Quantum Mechanical and Classical Mechanical Methods for Dynamics as Illustrated for Non-Born-Oppenheimer Trajectories
TL;DR: In this paper, the role of decoherence in mixed quantum-classical approaches to electronic nonadiabatic chemical dynamics is discussed, where the correlation of electronic and nuclear motion is not included in the semiclassical Ehrenfest or time-dependent Hartree method, and the authors show how this can be modeled by adding algorithmic demixing to the Liouville von Neumann equation.
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Simulation of vibrational dephasing of I2 in solid Kr using the semiclassical Liouville method
TL;DR: A numerical method based on the semiclassical limit of the quantum Liouville equation is employed, which allows the simulation of the evolution and decay of quantum vibrational coherence using classical trajectories and ensemble averaging.
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Appraisal of Surface Hopping as a Tool for Modeling Condensed Phase Linear Absorption Spectra.
TL;DR: In this paper, a procedure for calculating dipole-dipole correlation functions (and therefore absorption spectra) directly from ensembles of surface hopping trajectories is described.
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Low-Temperature Quantum Fokker-Planck and Smoluchowski Equations and Their Extension to Multistate Systems.
TL;DR: This Article presents rigorous and versatile approaches for investigating the dynamics of open systems with coupled electronic and vibrational degrees of freedom within a fully quantum mechanical framework based on a quantum Fokker-Planck equation and a quantum Smoluchowski equation employing a heat bath with an Ohmic spectral density, with non-Markovian low-temperature correction terms.
Journal ArticleDOI
Generalized spin mapping for quantum-classical dynamics
TL;DR: In this article, a spin-mapping approach for treating the nonadiabatic dynamics of a two-level system in a classical environment is presented, which is done via a mapping to a classical phase space that preserves the original quantum problem.
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