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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Journal ArticleDOI
Multi-state multi-mode nuclear dynamics on three isomers of C6H4F+2 using parallelized TDDVR approach
TL;DR: The parallelized TDDVR algorithm reduces the computation time by more than an order of magnitude compared to its serial analog and, therefore, such approach appears to be a good compromise between accuracy and speed for a large molecular system.
Journal ArticleDOI
IVR Formulation of Miller's Correspondence Relations†
TL;DR: In this paper, the correspondence rules of Miller, determining semiclassical approximations for general quantum amplitudes, are formulated in a way that is analogous to the initial value representation (IVR) treatments of the propagator.
Journal ArticleDOI
Mapping quantum-classical Liouville equation: projectors and trajectories
TL;DR: In this paper, it is shown that the mapping quantum-classical Liouville operator commutes with the projection operator so that the dynamics is confined to the physical space, and a trajectory-based solution of this equation can be constructed that requires the simulation of an ensemble of entangled trajectories.
Journal ArticleDOI
Semiclassical representations of electronic structure and dynamics
TL;DR: A new formulation of the semiclassical coherent state propagator is used to derive and evaluate several different approximate representations of electron dynamics, finding that the representation that takes the electron spins as the classical variables is particularly promising for the quantitative and qualitative description of large systems.
Journal ArticleDOI
Correlation Functions in Open Quantum-Classical Systems
Chang-Yu Hsieh,Raymond Kapral +1 more
TL;DR: This work presents a general scheme for the computation of correlation functions, which preserves the full quantum equilibrium structure of the system and approximates the time evolution with quantum-classical Liouville dynamics.
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