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

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

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

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

Rotor interaction in the annulus billiard

Introducing the rotor interaction in the integrable system of the annulus billiard produces a variety of dynamical phenomena, from integrability to ergodicity

A stochastic model of anomalous heat transport: analytical solution of the steady state

We consider a one-dimensional harmonic crystal with conservative noise, in contact with two stochastic Langevin heat baths at different temperatures. The noise term consists of collisions between neighbouring oscillators that exchange their momenta, with a rate $\gamma$. The stationary equations for the covariance matrix are exactly solved in the thermodynamic limit ($N\to\infty$). In particular, we derive an analytical expression for the temperature profile, which turns out to be independent of $\gamma$. Moreover, we obtain an exact expression for the leading term of the energy current, which scales as $1/\sqrt{\gamma N}$. Our theoretical results are finally found to be consistent with the numerical solutions of the covariance matrix for finite $N$.Comment: Minor changes in the text. To appear in Journal of Physics

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