Exact equations for smoothed Wigner transforms and homogenization of wave propagation

The Wigner Transform (WT) has been extensively used in the formulation of phase-space models for a variety of wave propagation problems including high-frequency limits, nonlinear and random waves. It is well known that the WT features counterintuitive 'interference terms', which often make computation impractical. In this connection, we propose the use of the smoothed Wigner Transform (SWT), and derive new, exact equations for it, covering a broad class of wave propagation problems. Equations for spectrograms are included as a special case. The 'taming' of the interference terms by the SWT is illustrated, and an asymptotic model for the Schroedinger equation is constructed and numerically verified.Comment: 16 pages, 8 figure

Semiclassical Completely Integrable Systems : Long-Time Dynamics And Observability Via Two-Microlocal Wigner Measures

We look at the long-time behaviour of solutions to a semi-classical Schr\"odinger equation on the torus. We consider time scales which go to infinity when the semi-classical parameter goes to zero and we associate with each time-scale the set of semi-classical measures associated with all possible choices of initial data. On each classical invariant torus, the structure of semi-classical measures is described in terms of two-microlocal measures, obeying explicit propagation laws. We apply this construction in two directions. We first analyse the regularity of semi-classical measures, and we emphasize the existence of a threshold : for time-scales below this threshold, the set of semi-classical measures contains measures which are singular with respect to Lebesgue measure in the "position" variable, while at (and beyond) the threshold, all the semi-classical measures are absolutely continuous in the "position" variable, reflecting the dispersive properties of the equation. Second, the techniques of two- microlocal analysis introduced in the paper are used to prove semiclassical observability estimates. The results apply as well to general quantum completely integrable systems.Comment: This article contains and develops the results of hal-00765928. arXiv admin note: substantial text overlap with arXiv:1211.151

Convergence rate in Wasserstein distance and semiclassical limit for the defocusing logarithmic Schrödinger equation

We consider the dispersive logarithmic Schrödinger equation in a semi-classical scaling. We extend the results about the large time behaviour of the solution (dispersion faster than usual with an additional logarithmic factor, convergence of the rescaled modulus of the solution to a universal Gaussian profile) to the case with semi-classical constant. We also provide a sharp convergence rate to the Gaussian profile in Kantorovich-Rubinstein metric through a detailed analysis of the Fokker-Planck equation satisfied by this modulus. Moreover, we perform the semiclassical limit of this equation thanks to the Wigner Transform in order to get a (Wigner) measure. We show that those two features are compatible and the density of a Wigner Measure has the same large time behaviour as the modulus of the solution of the logarithmic Schrödinger equation. Lastly, we discuss about the related kinetic equation (which is the Kinetic Isothermal Euler System) and its formal properties, enlightened by the previous results and a new class of explicit solutions

Long-time dynamics of completely integrable Schr\"odinger flows on the torus

In this article, we are concerned with long-time behaviour of solutions to a semi-classical Schr\"odinger-type equation on the torus. We consider time scales which go to infinity when the semi-classical parameter goes to zero and we associate with each time-scale the set of semi-classical measures associated with all possible choices of initial data. We emphasize the existence of a threshold: for time-scales below this threshold, the set of semi-classical measures contains measures which are singular with respect to Lebesgue measure in the "position" variable, while at (and beyond) the threshold, all the semi-classical measures are absolutely continuous in the "position" variable.Comment: 41 page

Measuring nonadiabaticity of molecular quantum dynamics with quantum fidelity and with its efficient semiclassical approximation

We propose to measure nonadiabaticity of molecular quantum dynamics rigorously with the quantum fidelity between the Born-Oppenheimer and fully nonadiabatic dynamics. It is shown that this measure of nonadiabaticity applies in situations where other criteria, such as the energy gap criterion or the extent of population transfer, fail. We further propose to estimate this quantum fidelity efficiently with a generalization of the dephasing representation to multiple surfaces. Two variants of the multiple-surface dephasing representation (MSDR) are introduced, in which the nuclei are propagated either with the fewest-switches surface hopping (FSSH) or with the locally mean field dynamics (LMFD). The LMFD can be interpreted as the Ehrenfest dynamics of an ensemble of nuclear trajectories, and has been used previously in the nonadiabatic semiclassical initial value representation. In addition to propagating an ensemble of classical trajectories, the MSDR requires evaluating nonadiabatic couplings and solving the Schr\"{o}dinger (or more generally, the quantum Liouville-von Neumann) equation for a single discrete degree of freedom. The MSDR can be also used to measure the importance of other terms present in the molecular Hamiltonian, such as diabatic couplings, spin-orbit couplings, or couplings to external fields, and to evaluate the accuracy of quantum dynamics with an approximate nonadiabatic Hamiltonian. The method is tested on three model problems introduced by Tully, on a two-surface model of dissociation of NaI, and a three-surface model including spin-orbit interactions. An example is presented that demonstrates the importance of often-neglected second-order nonadiabatic couplings.Comment: 14 pages, 4 figures, submitted to J. Chem. Phy