Interpolatory integration rules and orthogonal polynomials with varying weights

We investigate which types of asymptotic distributions can be generated by the knots of convergent sequences of interpolatory integration rules. It will turn out that the class of all possible distributions can be described exactly, and it will be shown that the zeros of polynomials that are orthogonal with respect to varying weight functions are good candidates for knots of integration rules with a prescribed asymptotic distribution.Research supported by the Deutsche Forschungsgemeinschaft (AZ: Sta 299/4-2).     

超大规模集成电路波导光互连技术的现状与前景

介绍超大规模集成电路(VLSI)波导(?)互连技术的最新进展,并预测其发展方向,以及如阿解决存在的实际问题。     

Randomized UMD Banach spaces and decoupling inequalities for stochastic integrals

In this paper we prove the equivalence of decoupling inequalities for stochastic integrals and one-sided randomized versions of the UMD property of a Banach space as introduced by Garling.

     

Slowing down in the three-dimensional three-state Potts glass with nearest neighbor exchange ± J: A Monte Carlo study

,Static and dynamic properties of the Potts model on the simple cubic lattice with nearest neighbor -interaction are obtained from Monte Carlo simulations in a temperature range where full thermal equilibrium still can be achieved (). For a lattice size L = 16, in this range finite size effects are still negligible, but the data for the spin glass susceptibility agree with previous extrapolations based on finite size scaling of very small lattices. While the static properties are compatible with a zero temperature transition, they certainly do not prove it. Unlike the Ising spin glass, the decay of the time-dependent order parameter is compatible with a simple Kohlrausch function, , while a power law prefactor cannot be distinguished. The Kohlrausch exponent y ( T ) decreases from at [0pt] to at [0pt] however. The relaxation time is compatible with the exponential divergence postulated by McMillan for spin glasses at their lower critical dimension, but the exponent that can be extracted still differs significantly from the theoretical value, . Thus the present results support the conclusion that the Potts spin glass in d = 3 dimensions differs qualitatively from the Ising spin glass. Received: 8 October 1997 / Accepted: 27 November 1997     

Matrix Lax Polynomials, Geometry of Prym Varieties and Systems of Hess–Appel’rot Type

We consider a four-dimensional generalization of Hess–Appel’rot system and costruct its Lax pair. Both classical and algebro-geometric integration procedure are proceeded. The algebro-geometric integration is based on deep facts from geometry of Prym varieties such as the Mumford relation and Mumford-Dalalyan theory. The integration is similar to the integration of Lagrange bitop which has recetly been performed by the authors.     

Dynamic Scaling of Ramified Clusters Formed on Liquid Surfaces

A comprehensive simulation model -deposition,diffusion, rotation, reaction and aggregation model is presented to simulate the formation processes of ramified clusters on liquid surfaces, where clusters can diffuse and rotate easily. The mobility (including diffusion and rotation) of clusters is related to its mass, which is given by Dm = Dos-γD and θm =′θos-γθ, respectively. The influence of the reaction probability on the kinetics and structure formation is included in the simulation model. We concentrate on revealing dynamic scaling during ramified cluster formation. For this purpose, the time evolution of the cluster density and the weight-average cluster size as well as the cluster-size distribution scaling function at different time are determined for various conditions. The dependence of the cluster density on the deposition flux and time-dependence of fractal dimension are also investigated. The obtained results are helpful in understanding the formation of clusters or thin film growth on liquid surfaces.     

A method for selection and use of numerical integration points for molecules with cylindrical symmetry

Boys and Handy [1] have discussed the solution of the bivariational equations with restricted numerical integration. One of the weaknesses of the method was that in the numerical summations over points, some points arose with r _ij= 0 and non-zero weights. This makes the method quite impractical for the Schrodinger Hamiltonian (because of the singularity at r _ij= 0), and it cannot be advantageous for the transcorrelated Hamiltonian C^–1HC because there will be some discontinuous higher derivatives at r _ij=0. Here it is shown how the symmetry of cylindrically symmetric molecules can be used to eliminate such points, without losing any of the advantages of the overall method, such as the convergence of the eigensolutions. It is also shown how the primary numerical integration points (z _i, r_i) may be chosen in any calculation such that each is associated with an equal amount of one-electron density. The choice of the angular coordinates are governed by the removal of the r _ij=0 points and maintaining the natural orthogonality between orbitals of different symmetry types. The method has been programmed and found to be practical, although no new molecular calculations have yet been performed. It is to be hoped that these points will give a basis for new transcorrelated calculations on diatomic molecules.This paper was presented during the session on numerical integration methods for molecules of the 1970 Quantum Theory Conference in Nottingham. It has been revised in the light of the interesting discussion which followed.     

Incorporating the effect of ionic strength in free energy calculations using explicit ions

The incorporation of explicit ions to mimic the effect of ionic strength or to neutralize the overall charge on a system in free energy calculations using molecular dynamics simulations is investigated. The difference in the free energy of hydration between two triosephosphate isomerase inhibitors calculated at five different ion concentrations is used as an example. We show that the free energy difference can be highly sensitive to the presence of explicit ions even in cases where the mutation itself does not involve a change in the overall charge. The effect is most significant if the molecule carries a net charge close to the site mutated. Furthermore, it is shown that the introduction of a small number of ions can lead to very severe sampling problems suggesting that in practical calculations convergence can best be achieved by incorporating either no counterions or by simulating at high ionic strength to ensure sufficient sampling of the ion distribution.     

Scattering spectra and colour of disperse systems of low-absorptive particles

In this article, the results of calculations of scattering spectra of low-absorptive spherical particles are presented. It was obtained using different approximate and numerical methods. The comparative evaluations of application of single scattering approximation, the average field approximation and of the methods of computer modeling on the basis of Monte-Carlo method on various scattering multiplicity were performed. The comparison demonstrates the good agreement of calculated results with experimental scattering spectra of eye lens. By using the obtained spectral data the colour coordinates are calculated. The regularities of changes in colour characteristics in dependence of disperse system parameters are analyzed.     

predForm-Site: Formylation site prediction by incorporating multiple features and resolving data imbalance

Formylation is one of the newly discovered post-translational modifications in lysine residue which is responsible for different kinds of diseases. In this work, a novel predictor, named predForm-Site, has been developed to predict formylation sites with higher accuracy. We have integrated multiple sequence features for developing a more informative representation of formylation sites. Moreover, decision function of the underlying classifier have been optimized on skewed formylation dataset during prediction model training for prediction quality improvement. On the dataset used by LFPred and Formator predictor, predForm-Site achieved 99.5% sensitivity, 99.8% specificity and 99.8% overall accuracy with AUC of 0.999 in the jackknife test. In the independent test, it has also achieved more than 97% sensitivity and 99% specificity. Similarly, in benchmarking with recent method CKSAAP_FormSite, the proposed predictor significantly outperformed in all the measures, particularly sensitivity by around 20%, specificity by nearly 30% and overall accuracy by more than 22%. These experimental results show that the proposed predForm-Site can be used as a complementary tool for the fast exploration of formylation sites. For convenience of the scientific community, predForm-Site has been deployed as an online tool, accessible at http://103.99.176.239:8080/predForm-Site.