Linear response functions for a vibrational configuration interaction state

Linear response functions are implemented for a vibrational configuration interaction state allowing accurate analytical calculations of pure vibrational contributions to dynamical polarizabilities. Sample calculations are presented for the pure vibrational contributions to the polarizabilities of water and formaldehyde. We discuss the convergence of the results with respect to various details of the vibrational wave function description as well as the potential and property surfaces. We also analyze the frequency dependence of the linear response function and the effect of accounting phenomenologically for the finite lifetime of the excited vibrational states. Finally, we compare the analytical response approach to a sum-over-states approac

Fast algorithms for computing defects and their derivatives in the Regge calculus

Any practical attempt to solve the Regge equations, these being a large system of non-linear algebraic equations, will almost certainly employ a Newton-Raphson like scheme. In such cases it is essential that efficient algorithms be used when computing the defect angles and their derivatives with respect to the leg-lengths. The purpose of this paper is to present details of such an algorithm.Comment: 38 pages, 10 figure

A numerical study of infinitely renormalizable area-preserving maps

It has been shown in (Gaidashev et al, 2010) and (Gaidashev et al, 2011) that infinitely renormalizable area-preserving maps admit invariant Cantor sets with a maximal Lyapunov exponent equal to zero. Furthermore, the dynamics on these Cantor sets for any two infinitely renormalizable maps is conjugated by a transformation that extends to a differentiable function whose derivative is Holder continuous of exponent alpha>0. In this paper we investigate numerically the specific value of alpha. We also present numerical evidence that the normalized derivative cocycle with the base dynamics in the Cantor set is ergodic. Finally, we compute renormalization eigenvalues to a high accuracy to support a conjecture that the renormalization spectrum is real

Nonlinearity-induced conformational instability and dynamics of biopolymers

We propose a simple phenomenological model for describing the conformational dynamics of biopolymers via the nonlinearity-induced buckling and collapse (i.e. coiling up) instabilities. Taking into account the coupling between the internal and mechanical degrees of freedom of a semiflexible biopolymer chain, we show that self-trapped internal excitations (such as amide-I vibrations in proteins, base-pair vibrations in DNA, or polarons in proteins) may produce the buckling and collapse instabilities of an initially straight chain. These instabilities remain latent in a straight infinitely long chain, because the bending of such a chain would require an infinite energy. However, they manifest themselves as soon as we consider more realistic cases and take into account a finite length of the chain. In this case the nonlinear localized modes may act as drivers giving impetus to the conformational dynamics of biopolymers. The buckling instability is responsible, in particular, for the large-amplitude localized bending waves which accompany the nonlinear modes propagating along the chain. In the case of the collapse instability, the chain folds into a compact three-dimensional coil. The viscous damping of the aqueous environment only slows down the folding of the chain, but does not stop it even for a large damping. We find that these effects are only weakly affected by the peculiarities of the interaction potentials, and thus they should be generic for different models of semiflexible chains carrying nonlinear localized excitations.Comment: 4 pages (RevTeX) with 5 figures (EPS

Linear response subordination to intermittent energy release in off-equilibrium aging dynamics

The interpretation of experimental and numerical data describing off-equilibrium aging dynamics crucially depends on the connection between spontaneous and induced fluctuations. The hypothesis that linear response fluctuations are statistically subordinated to irreversible outbursts of energy, so-called quakes, leads to predictions for averages and fluctuations spectra of physical observables in reasonable agreement with experimental results [see e.g. Sibani et al., Phys. Rev. B74:224407, 2006]. Using simulational data from a simple but representative Ising model with plaquette interactions, direct statistical evidence supporting the hypothesis is presented and discussed in this work. A strict temporal correlation between quakes and intermittent magnetization fluctuations is demonstrated. The external magnetic field is shown to bias the pre-existent intermittent tails of the magnetic fluctuation distribution, with little or no effect on the Gaussian part of the latter. Its impact on energy fluctuations is shown to be negligible. Linear response is thus controlled by the quakes and inherits their temporal statistics. These findings provide a theoretical basis for analyzing intermittent linear response data from aging system in the same way as thermal energy fluctuations, which are far more difficult to measure.Comment: 9 pages, 10 figures. Text improve

Kink propagation in a two-dimensional curved Josephson junction

We consider the propagation of sine-Gordon kinks in a planar curved strip as a model of nonlinear wave propagation in curved wave guides. The homogeneous Neumann transverse boundary conditions, in the curvilinear coordinates, allow to assume a homogeneous kink solution. Using a simple collective variable approach based on the kink coordinate, we show that curved regions act as potential barriers for the wave and determine the threshold velocity for the kink to cross. The analysis is confirmed by numerical solution of the 2D sine-Gordon equation.Comment: 8 pages, 4 figures (2 in color

Localization of nonlinear excitations in curved waveguides

Motivated by the example of a curved waveguide embedded in a photonic crystal, we examine the effects of geometry in a ``quantum channel'' of parabolic form. We study the linear case and derive exact as well as approximate expressions for the eigenvalues and eigenfunctions of the linear problem. We then proceed to the nonlinear setting and its stationary states in a number of limiting cases that allow for analytical treatment. The results of our analysis are used as initial conditions in direct numerical simulations of the nonlinear problem and localized excitations are found to persist, as well as to have interesting relaxational dynamics. Analogies of the present problem in contexts related to atomic physics and particularly to Bose-Einstein condensation are discussed.Comment: 14 pages, 4 figure