Semiclassical dynamics based on quantum trajectories

Christof Sparber

Luciano G. Moretto

A. Matzkin, Vanessa Nurock

Sophya V. Garashchuk

The quantum trajectory framework incorporates quantum effects on dynamics through the quantum potential acting on a trajectory ensemble in addition to the classical potential. A global quadratic approximation to the quantum potential makes the method practical in many dimensions and captures dominant quantum effects in semiclassical systems. In this paper the approach is further developed to describe the "double well" dynamicsa prototype of the proton transfer reactionswhich exhibits the "hard" quantum effect of tunneling. Accurate description is achieved by combining the approximate quantum trajectory dynamics with the population amplitudes in the reactant and product wells. The quantum trajectory dynamics is defined by the asymptotic classical potentials. The population amplitudes represented in a small basis describe transfer between the wells. The method is exact if the reactant/product potentials are quadratic and the basis size is sufficiently large. In the semiclassical regime the trajectory dynamics is approximate and the basis size can be as small as two functions. The approach is fully compatible with the trajectory description of multidimensional systems capturing quantum tunneling along the reactive coordinate and zero-point energy flow among all degrees of freedom.

Yujun Zheng, Libin Fu, Craig C. Martens +1 more

D. G. Levkov, A. G. Panin

Quantum transitions are described semiclassically as motions of systems along (complex) trajectories. We consider the cases when the semiclassical trajectories are unstable and find that durations of the corresponding transitions are large. In addition, we show that the probability distributions over transition times have unusual asymmetric form in cases of unstable trajectories. We investigate in detail three types of processes related to unstable semiclassical dynamics. First, we analyze recently proposed mechanism of multidimensional tunneling where transitions proceed by formation and subsequent decay of classically unstable ``states.'' The second class of processes includes one-dimensional activation transitions due to energy dispersion. In this case the semiclassical transition-time distributions have universal form. Third, we investigate long-time asymptotics of transition-time distributions in the case of overbarrier wave packet transmissions. We show that behavior of these asymptotics is controlled by unstable semiclassical trajectories which linger near the barrier top.