Asymptotic Uniqueness of Best Rational Approximants of Given Degree to Markov Functions in L 2 of the Circle

We improve over a sufficient condition given in [8] for uniqueness of a nondegenerate critical point in best rational approximation of prescribed degree over the conjugate-symmetric Hardy space of the complement of the disk. The improved condition connects to error estimates in AAK approximation, and is necessary and sufficient when the function to be approximated is of Markov type. For Markov functions whose defining measure satisfies the Szego condition, we combine what precedes with sharp asymptotics in multipoint Padé approximation from [43], [40] in order to prove uniqueness of a critical point when the degree of the approximant goes large. This lends perspective to the uniqueness issue for more general classes of functions defined through Cauchy integrals.     

Tangential Limits of Potentials on Homogeneous Trees

Let T be a homogeneous tree of homogeneity q+1. Let denote the boundary of T, consisting of all infinite geodesics b=[b ₀,b ₁,b ₂,] beginning at the root, 0. For each b, 1, and a0 we define the approach region _,a (b) to be the set of all vertices t such that, for some j, t is a descendant of b _j and the geodesic distance of t to b _j is at most (–1)j+a. If >1, we view these as tangential approach regions to b with degree of tangency . We consider potentials Gf on T for which the Riesz mass f satisfies the growth condition _T f ^p (t)q ^–|t|<, where p>1 and 0<<1, or p=1 and 0<1. For 11/, we show that Gf(s) has limit zero as s approaches a boundary point b within _,a (b) except for a subset E of of -dimensional Hausdorff measure 0, where H (E)=sup_>0inf _i q ^{–|t i|}:E a subset of the boundary points passing through t _i for some i,|t _i |>log _q (1/).     

On the wellposedness of constitutive laws involving dissipation potentials

We consider a material with memory whose constitutive law is formulated in terms of internal state variables using convex potentials for the free energy and the dissipation. Given the stress at a material point depending on time, existence of a strain and a set of inner variables satisfying the constitutive law is proved. We require strong coercivity assumptions on the potentials, but none of the potentials need be quadratic.

As a technical tool we generalize the notion of an Orlicz space to a cone ``normed' by a convex functional which is not necessarily balanced. Duality and reflexivity in such cones are investigated.

     

Muffin‐tin potentials in EXAFS analysis

Muffin‐tin potentials are the standard tool for calculating the potential surface of a cluster of atoms for use in the analysis of extended X‐ray absorption fine‐structure (EXAFS) data. The set of Cartesian coordinates used to define the positions of atoms in the cluster and to calculate the muffin‐tin potentials is commonly also used to enumerate the scattering paths used in the EXAFS data analysis. In this paper, it is shown that these muffin‐tin potentials are sufficiently robust to be used to examine quantitatively contributions to the EXAFS data from scattering geometries not represented in the original cluster.     

Spatial chaotic structure of attractors of reaction-diffusion systems

The dynamics described by a system of reaction-diffusion equations with a nonlinear potential exhibits complicated spatial patterns. These patterns emerge from preservation of homotopy classes of solutions with bounded energies. Chaotically arranged stable patterns exist because of realizability of all elements of a fundamental homotopy group of a fixed degree. This group corresponds to level sets of the potential. The estimates of homotopy complexity of attractors are obtained in terms of geometric characteristics of the potential and other data of the problem.

     

Compression behavior and structure of dense helium at high temperatures by molecular dynamics simulation

In this work,the isotherm and energy distribution at T=304 K of dense helium are studied by molecular dynamic (MD) simulations with exp-6 potential r*=2.9673 ? (the position of the well minimum) and ε/kB=10.8 K (ε is the well-depth and kB is the Boltzmann constant) given by Peter et al.,and different values of stiffness parameter α.The optimized value of α=12.7 is deduced that can describe the atomic interactions for dense helium satisfactorily.This optimized α in exp-6 potential is used to conduct MD simulations of two isotherms of dense helium at T=300 K and T=298K.The calculations are in good agreement with the experimental.We further employed this method to investigate the equation-of-state and structure of dense helium at higher temperatures and found that when the density remained 1.6 g/cm3,the second peak of the radial distribution function would disappear in the temperature range from 2000 to 3040 K,demonstrating that a solid-liquid transition or decrystallization had occurred.     

Interior-Point Solver for Large-Scale Quadratic Programming Problems with Bound Constraints

In this paper, we present an interior-point algorithm for large and sparse convex quadratic programming problems with bound constraints. The algorithm is based on the potential reduction method and the use of iterative techniques to solve the linear system arising at each iteration. The global convergence properties of the potential reduction method are reassessed in order to take into account the inexact solution of the inner system. We describe the iterative solver, based on the conjugate gradient method with a limited-memory incomplete Cholesky factorization as preconditioner. Furthermore, we discuss some adaptive strategies for the fill-in and accuracy requirements that we use in solving the linear systems in order to avoid unnecessary inner iterations when the iterates are far from the solution. Finally, we present the results of numerical experiments carried out to verify the effectiveness of the proposed strategies. We consider randomly generated sparse problems without a special structure. Also, we compare the proposed algorithm with the MOSEK solver. Research partially supported by the MIUR FIRB Project RBNE01WBBB “Large-Scale Nonlinear Optimization.”     

Inelastic partial cross sections for scattering of HF by neon

An analytic expression of the potential energy surface (PES) of the ground state of the Ne-HF complex is obtained by utilizing nonlinear least square method to fit the intermolecular interaction energies [Zhang Y. Guizhou Science, 2003, 21(3): 9–13 (in Chinese)], which have been computed using the augmented correlation-consistent polarized quadruple zeta basis set aug-cc-pVQZ at the theoretical level of CCSD (T). On the basis of the PES, the partial cross sections (PCSs) at the incident energies of 60, 75, 100 and 150 meV for collisions between Ne atoms and HF molecules are calculated using the quantum close coupling approach. The effects of the long-range attractive and the short-range anisotropic interactions on the inelastic PCSs are discussed in detail. The results show: (1) The long-range attractive well of the EPS makes the significant contribution to the lower excitation PCSs, especially the tail maximum for j = 0→j′ = 1 transitions, whereas no contribution is to the j′⩾3 inelastic transitions. (2) The short-range (the repulsive and attractive) interaction makes the significant contribution to the lower excitation PCSs, especially the main peak for j = 0→j′ = 1, 2. As for the transitions of j′⩾3, the short-range interaction plays a key role in the inelastic excitation. (3) Although the positions of the maximums and minimums of the inelastic PCSs are different at the collision energies, they correspond to almost the same impact parameter. Supported by the National Natural Science Foundation of China (Grant Nos. 10676025 and 10574096)