Spectroscopic Interpretation: The High Vibrations of CDBrClF

We extract the dynamics implicit in an algebraic fitted model Hamiltonian for the deuterium chromophore's vibrational motion in the molecule CDBrClF. The original model has 4 degrees of freedom, three positions and one representing interbond couplings. A conserved polyad allows in a semiclassical approach the reduction to 3 degrees of freedom. For most quantum states we can identify the underlying motion that when quantized gives the said state. Most of the classifications, identifications and assignments are done by visual inspection of the already available wave function semiclassically transformed from the number representation to a representation on the reduced dimension toroidal configuration space corresponding to the classical action and angle variables. The concentration of the wave function density to lower dimensional subsets centered on idealized simple lower dimensional organizing structures and the behavior of the phase along such organizing centers already reveals the atomic motion. Extremely little computational work is needed.Comment: 23 pages, 6 figures. Accepted for publication in J. Chem. Phy

Quantum and classical echoes in scattering systems described by simple Smale horseshoes

We explore the quantum scattering of systems classically described by binary and other low order Smale horseshoes, in a stage of development where the stable island associated with the inner periodic orbit is large, but chaos around this island is well developed. For short incoming pulses we find periodic echoes modulating an exponential decay over many periods. The period is directly related to the development stage of the horseshoe. We exemplify our studies with a one-dimensional system periodically kicked in time and we mention possible experiments.Comment: 7 pages with 6 reduced quality figures! Please contact the authors ([email protected]) for an original good quality pre-prin

Memory Effects in Nonequilibrium Transport for Deterministic Hamiltonian Systems

We consider nonequilibrium transport in a simple chain of identical mechanical cells in which particles move around. In each cell, there is a rotating disc, with which these particles interact, and this is the only interaction in the model. It was shown in \cite{eckmann-young} that when the cells are weakly coupled, to a good approximation, the jump rates of particles and the energy-exchange rates from cell to cell follow linear profiles. Here, we refine that study by analyzing higher-order effects which are induced by the presence of external gradients for situations in which memory effects, typical of Hamiltonian dynamics, cannot be neglected. For the steady state we propose a set of balance equations for the particle number and energy in terms of the reflection probabilities of the cell and solve it phenomenologically. Using this approximate theory we explain how these asymmetries affect various aspects of heat and particle transport in systems of the general type described above and obtain in the infinite volume limit the deviation from the theory in \cite{eckmann-young} to first-order. We verify our assumptions with extensive numerical simulations.Comment: Several change

Optimal estimates of the diffusion coefficient of a single Brownian trajectory

Modern developments in microscopy and image processing are revolutionizing areas of physics, chemistry and biology as nanoscale objects can be tracked with unprecedented accuracy. The goal of single particle tracking is to determine the interaction between the particle and its environment. The price paid for having a direct visualization of a single particle is a consequent lack of statistics. Here we address the optimal way of extracting diffusion constants from single trajectories for pure Brownian motion. It is shown that the maximum likelihood estimator is much more efficient than the commonly used least squares estimate. Furthermore we investigate the effect of disorder on the distribution of estimated diffusion constants and show that it increases the probability of observing estimates much smaller than the true (average) value.Comment: 8 pages, 5 figure

High order non-unitary split-step decomposition of unitary operators

We propose a high order numerical decomposition of exponentials of hermitean operators in terms of a product of exponentials of simple terms, following an idea which has been pioneered by M. Suzuki, however implementing it for complex coefficients. We outline a convenient fourth order formula which can be written compactly for arbitrary number of noncommuting terms in the Hamiltonian and which is superiour to the optimal formula with real coefficients, both in complexity and accuracy. We show asymptotic stability of our method for sufficiently small time step and demonstrate its efficiency and accuracy in different numerical models.Comment: 10 pages, 4 figures (5 eps files) Submitted to J. of Phys. A: Math. Ge

Nonequilibrium dynamics of a stochastic model of anomalous heat transport: numerical analysis

We study heat transport in a chain of harmonic oscillators with random elastic collisions between nearest-neighbours. The equations of motion of the covariance matrix are numerically solved for free and fixed boundary conditions. In the thermodynamic limit, the shape of the temperature profile and the value of the stationary heat flux depend on the choice of boundary conditions. For free boundary conditions, they also depend on the coupling strength with the heat baths. Moreover, we find a strong violation of local equilibrium at the chain edges that determine two boundary layers of size $\sqrt{N}$ (where $N$ is the chain length), that are characterized by a different scaling behaviour from the bulk. Finally, we investigate the relaxation towards the stationary state, finding two long time scales: the first corresponds to the relaxation of the hydrodynamic modes; the second is a manifestation of the finiteness of the system.Comment: Submitted to Journal of Physics A, Mathematical and Theoretica

Third quantization: a general method to solve master equations for quadratic open Fermi systems

The Lindblad master equation for an arbitrary quadratic system of n fermions is solved explicitly in terms of diagonalization of a 4n x 4n matrix, provided that all Lindblad bath operators are linear in the fermionic variables. The method is applied to the explicit construction of non-equilibrium steady states and the calculation of asymptotic relaxation rates in the far from equilibrium problem of heat and spin transport in a nearest neighbor Heisenberg XY spin 1/2 chain in a transverse magnetic field.Comment: 24 pages, with 8 eps figures - few minor corrections to the published version, e.g. anti-symmetrizing the matrix given by eq. (27

Heat flux operator, current conservation and the formal Fourier's law

By revisiting previous definitions of the heat current operator, we show that one can define a heat current operator that satisfies the continuity equation for a general Hamiltonian in one dimension. This expression is useful for studying electronic, phononic and photonic energy flow in linear systems and in hybrid structures. The definition allows us to deduce the necessary conditions that result in current conservation for general-statistics systems. The discrete form of the Fourier's Law of heat conduction naturally emerges in the present definition

A non-perturbative renormalization group study of the stochastic Navier--Stokes equation

We study the renormalization group flow of the average action of the stochastic Navier--Stokes equation with power-law forcing. Using Galilean invariance we introduce a non-perturbative approximation adapted to the zero frequency sector of the theory in the parametric range of the H\"older exponent $4-2\,\varepsilon$ of the forcing where real-space local interactions are relevant. In any spatial dimension $d$, we observe the convergence of the resulting renormalization group flow to a unique fixed point which yields a kinetic energy spectrum scaling in agreement with canonical dimension analysis. Kolmogorov's -5/3 law is, thus, recovered for $\varepsilon=2$ as also predicted by perturbative renormalization. At variance with the perturbative prediction, the -5/3 law emerges in the presence of a \emph{saturation} in the $\varepsilon$-dependence of the scaling dimension of the eddy diffusivity at $\varepsilon=3/2$ when, according to perturbative renormalization, the velocity field becomes infra-red relevant.Comment: RevTeX, 18 pages, 5 figures. Minor changes and new discussion