Order statistics and heavy-tail distributions for planetary perturbations on Oort cloud comets

This paper tackles important aspects of comets dynamics from a statistical point of view. Existing methodology uses numerical integration for computing planetary perturbations for simulating such dynamics. This operation is highly computational. It is reasonable to wonder whenever statistical simulation of the perturbations can be much more easy to handle. The first step for answering such a question is to provide a statistical study of these perturbations in order to catch their main features. The statistical tools used are order statistics and heavy tail distributions. The study carried out indicated a general pattern exhibited by the perturbations around the orbits of the important planet. These characteristics were validated through statistical testing and a theoretical study based on Opik theory.Comment: 9 pages, 12 figures, submitted for publication in Astronomy and Astrophysic

Level-rank duality via tensor categories

We give a new way to derive branching rules for the conformal embedding (\asl_n)_m\oplus(\asl_m)_n\subset(\asl_{nm})_1. In addition, we show that the category \Cc(\asl_n)_m^0 of degree zero integrable highest weight (\asl_n)_m-representations is braided equivalent to \Cc(\asl_m)_n^0 with the reversed braiding.Comment: 16 pages, to appear in Communications in Mathematical Physics. Version 2 changes: Proof of main theorem made explicit, example 4.11 removed, references update

Adiabatic-Nonadiabatic Transition in the Diffusive Hamiltonian Dynamics of a Classical Holstein Polaron

We study the Hamiltonian dynamics of a free particle injected onto a chain containing a periodic array of harmonic oscillators in thermal equilibrium. The particle interacts locally with each oscillator, with an interaction that is linear in the oscillator coordinate and independent of the particle's position when it is within a finite interaction range. At long times the particle exhibits diffusive motion, with an ensemble averaged mean-squared displacement that is linear in time. The diffusion constant at high temperatures follows a power law D ~ T^{5/2} for all parameter values studied. At low temperatures particle motion changes to a hopping process in which the particle is bound for considerable periods of time to a single oscillator before it is able to escape and explore the rest of the chain. A different power law, D ~ T^{3/4}, emerges in this limit. A thermal distribution of particles exhibits thermally activated diffusion at low temperatures as a result of classically self-trapped polaronic states.Comment: 15 pages, 4 figures Submitted to Physical Review

Benchmarking calculations of excitonic couplings between bacteriochlorophylls

Excitonic couplings between (bacterio)chlorophyll molecules are necessary for simulating energy transport in photosynthetic complexes. Many techniques for calculating the couplings are in use, from the simple (but inaccurate) point-dipole approximation to fully quantum-chemical methods. We compared several approximations to determine their range of applicability, noting that the propagation of experimental uncertainties poses a fundamental limit on the achievable accuracy. In particular, the uncertainty in crystallographic coordinates yields an uncertainty of about 20% in the calculated couplings. Because quantum-chemical corrections are smaller than 20% in most biologically relevant cases, their considerable computational cost is rarely justified. We therefore recommend the electrostatic TrEsp method across the entire range of molecular separations and orientations because its cost is minimal and it generally agrees with quantum-chemical calculations to better than the geometric uncertainty. We also caution against computationally optimizing a crystal structure before calculating couplings, as it can lead to large, uncontrollable errors. Understanding the unavoidable uncertainties can guard against striving for unrealistic precision; at the same time, detailed benchmarks can allow important qualitative questions--which do not depend on the precise values of the simulation parameters--to be addressed with greater confidence about the conclusions

A Variational Approach to Nonlocal Exciton-Phonon Coupling

In this paper we apply variational energy band theory to a form of the Holstein Hamiltonian in which the influence of lattice vibrations (optical phonons) on both local site energies (local coupling) and transfers of electronic excitations between neighboring sites (nonlocal coupling) is taken into account. A flexible spanning set of orthonormal eigenfunctions of the joint exciton-phonon crystal momentum is used to arrive at a variational estimate (bound) of the ground state energy for every value of the joint crystal momentum, yielding a variational estimate of the lowest polaron energy band across the entire Brillouin zone, as well as the complete set of polaron Bloch functions associated with this band. The variation is implemented numerically, avoiding restrictive assumptions that have limited the scope of previous assaults on the same and similar problems. Polaron energy bands and the structure of the associated Bloch states are studied at general points in the three-dimensional parameter space of the model Hamiltonian (electronic tunneling, local coupling, nonlocal coupling), though our principal emphasis lay in under-studied area of nonlocal coupling and its interplay with electronic tunneling; a phase diagram summarizing the latter is presented. The common notion of a "self-trapping transition" is addressed and generalized.Comment: 33 pages, 11 figure

Bivariate spline interpolation with optimal approximation order

Let be a triangulation of some polygonal domain f c R2 and let S9 (A) denote the space of all bivariate polynomial splines of smoothness r and degree q with respect to A. We develop the first Hermite-type interpolation scheme for S9 (A), q >_ 3r + 2, whose approximation error is bounded above by Kh4+i, where h is the maximal diameter of the triangles in A, and the constant K only depends on the smallest angle of the triangulation and is independent of near-degenerate edges and nearsingular vertices. Moreover, the fundamental functions of our scheme are minimally supported and form a locally linearly independent basis for a superspline subspace of Sr, (A). This shows that the optimal approximation order can be achieved by using minimally supported splines. Our method of proof is completely different from the quasi-interpolation techniques for the study of the approximation power of bivariate splines developed in [71 and [181

Base pair opening and bubble transport in a DNA double helix induced by a protein molecule in a viscous medium

We study the nonlinear dynamics of a protein-DNA molecular system by treating DNA as a set of two coupled linear chains and protein in the form of a single linear chain sliding along the DNA at the physiological temperature in a viscous medium. The nonlinear dynamics of the above molecular system in general is governed by a perturbed nonlinear Schr\"{o}dinger equation. In the non-viscous limit, the equation reduces to the completely integrable nonlinear Schr\"{o}dinger (NLS) equation which admits N-soliton solutions. The soliton excitations of the DNA bases make localized base pair opening and travel along the DNA chain in the form of a bubble. This may represent the bubble generated during the transcription process when an RNA-polymerase binds to a promoter site in the DNA double helical chain. The perturbed NLS equation is solved using a perturbation theory by treating the viscous effect due to surrounding as a weak perturbation and the results show that the viscosity of the solvent in the surrounding damps out the amplitude of the soliton.Comment: 4. Submitted to Phys. Rev.