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
A Langevin canonical approach to the dynamics of chiral systems: Thermal averages and heat capacity
H. C. Peñate-Rodríguez,Anaís Dorta-Urra,Pedro Bargueño,G. Rojas-Lorenzo,Salvador Miret-Artés +4 more
TL;DR: In this article, a Langevin canonical framework for a chiral two-level system coupled to a bath of harmonic oscillators was developed within a coupling scheme different from the well-known spin-boson model.
Journal ArticleDOI
A Langevin canonical approach to the dynamics of chiral two level systems. Thermal averages and heat capacity
H. C. Peñate-Rodríguez,Anaís Dorta-Urra,Pedro Bargueño,G. Rojas-Lorenzo,Salvador Miret-Artés +4 more
TL;DR: A Langevin canonical framework for a chiral two-level system coupled to a bath of harmonic oscillators was developed within a coupling scheme different from the well-known spin-boson model, and phase difference thermal values and heat capacity through energy fluctuations were obtained.
ReportDOI
Quantum Dynamical Behaviour in Complex Systems - A Semiclassical Approach
TL;DR: A method to tune between these limits is described which allows to choose exactly which degrees of freedom the authors wish to treat in a more quantum mechanical fashion and to what extent and an algorithm based loosely on the methods of Diffusion Monte Carlo is developed that allows to carry out this time dependent sampling in a most efficient manner.
Journal ArticleDOI
Small Matrix Quantum-Classical Path Integral.
Sohang Kundu,Nancy Makri +1 more
TL;DR: In this article , a small matrix decomposition (SMatQCPI) was developed to eliminate the tensor storage requirements of the iterative QCPI algorithm, which reduced the computational cost to that of a single step.
Journal ArticleDOI
Classical description of the level density and the relaxation behavior of multidimensional molecular curve‐crossing systems
Stefan Dilthey,Gerhard Stock +1 more
TL;DR: In this article, the authors derived explicit classical expressions for the total level density N(E) of a vibronically coupled molecular system as well as quantum corrections to it based on the mapping formulation of nonadiabatic dynamics.
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