A Lanczos-powered implementation of the Faber polynomial quantum time propagator for reaction probabilities

Complementing our recent work on subspace wavepacket propagation [Chem. Phys. Lett. 336 (2001) 149], we introduce a Lanczos-based implementation of the Faber polynomial quantum long-time propagator. The original version [J. Chem. Phys. 101 (1994) 10493] implicitly handles non-Hermitian Hamiltonians, that is, those perturbed by imaginary absorbing potentials to handle unwanted reflection effects. However, like many wavepacket propagation schemes, it encounters a bottleneck associated with dense matrix-vector multiplications. Our implementation seeks to reduce the quantity of such costly operations without sacrificing numerical accuracy. For some benchmark scattering problems, our approach compares favourably with the original. (C) 2004 Elsevier B.V. All rights reserved.

Hausdorff Approximation of Functions Different from Zero at One Point - Implementation in Programming Environment Mathematica

ACM Computing Classification System (1998): G.1.2.

On the Approximation of the Generalized Cut Function of Degree p+1 By Smooth Sigmoid Functions

We introduce a modification of the familiar cut function by replacing the linear part in its definition by a polynomial of degree p + 1 obtaining thus a sigmoid function called generalized cut function of degree p + 1 (GCFP). We then study the uniform approximation of the (GCFP) by smooth sigmoid functions such as the logistic and the shifted logistic functions. The limiting case of the interval-valued Heaviside step function is also discussed which imposes the use of Hausdorff metric. Numerical examples are presented using CAS MATHEMATICA.

Approximation of Univariate Set-Valued Functions - an Overview

2000 Mathematics Subject Classification: 26E25, 41A35, 41A36, 47H04, 54C65.

Approximation limits of linear programs (beyond hierarchies)

We develop a framework for proving approximation limits of polynomial size linear programs (LPs) from lower bounds on the nonnegative ranks of suitably defined matrices. This framework yields unconditional impossibility results that are applicable to any LP as opposed to only programs generated by hierarchies. Using our framework, we prove that O(n^1/2-ε)-approximations for CLIQUE require LPs of size 2^nΩ(ε). This lower bound applies to LPs using a certain encoding of CLIQUE as a linear optimization problem. Moreover, we establish a similar result for approximations of semidefinite programs by LPs. Our main technical ingredient is a quantitative improvement of Razborov's [38] rectangle corruption lemma for the high error regime, which gives strong lower bounds on the nonnegative rank of shifts of the unique disjointness matrix.

Approximation Algorithms for Network Design and Orienteering

This thesis presents approximation algorithms for some NP-Hard combinatorial optimization problems on graphs and networks; in particular, we study problems related to Network Design. Under the widely-believed complexity-theoretic assumption that P is not equal to NP, there are no efficient (i.e., polynomial-time) algorithms that solve these problems exactly. Hence, if one desires efficient algorithms for such problems, it is necessary to consider approximate solutions: An approximation algorithm for an NP-Hard problem is a polynomial time algorithm which, for any instance of the problem, finds a solution whose value is guaranteed to be within a multiplicative factor of the value of an optimal solution to that instance. We attempt to design algorithms for which this factor, referred to as the approximation ratio of the algorithm, is as small as possible. The field of Network Design comprises a large class of problems that deal with constructing networks of low cost and/or high capacity, routing data through existing networks, and many related issues. In this thesis, we focus chiefly on designing fault-tolerant networks. Two vertices u,v in a network are said to be k-edge-connected if deleting any set of k − 1 edges leaves u and v connected; similarly, they are k-vertex connected if deleting any set of k − 1 other vertices or edges leaves u and v connected. We focus on building networks that are highly connected, meaning that even if a small number of edges and nodes fail, the remaining nodes will still be able to communicate. A brief description of some of our results is given below. We study the problem of building 2-vertex-connected networks that are large and have low cost. Given an n-node graph with costs on its edges and any integer k, we give an O(log n log k) approximation for the problem of finding a minimum-cost 2-vertex-connected subgraph containing at least k nodes. We also give an algorithm of similar approximation ratio for maximizing the number of nodes in a 2-vertex-connected subgraph subject to a budget constraint on the total cost of its edges. Our algorithms are based on a pruning process that, given a 2-vertex-connected graph, finds a 2-vertex-connected subgraph of any desired size and of density comparable to the input graph, where the density of a graph is the ratio of its cost to the number of vertices it contains. This pruning algorithm is simple and efficient, and is likely to find additional applications. Recent breakthroughs on vertex-connectivity have made use of algorithms for element-connectivity problems. We develop an algorithm that, given a graph with some vertices marked as terminals, significantly simplifies the graph while preserving the pairwise element-connectivity of all terminals; in fact, the resulting graph is bipartite. We believe that our simplification/reduction algorithm will be a useful tool in many settings. We illustrate its applicability by giving algorithms to find many trees that each span a given terminal set, while being disjoint on edges and non-terminal vertices; such problems have applications in VLSI design and other areas. We also use this reduction algorithm to analyze simple algorithms for single-sink network design problems with high vertex-connectivity requirements; we give an O(k log n)-approximation for the problem of k-connecting a given set of terminals to a common sink. We study similar problems in which different types of links, of varying capacities and costs, can be used to connect nodes; assuming there are economies of scale, we give algorithms to construct low-cost networks with sufficient capacity or bandwidth to simultaneously support flow from each terminal to the common sink along many vertex-disjoint paths. We further investigate capacitated network design, where edges may have arbitrary costs and capacities. Given a connectivity requirement R_uv for each pair of vertices u,v, the goal is to find a low-cost network which, for each uv, can support a flow of R_uv units of traffic between u and v. We study several special cases of this problem, giving both algorithmic and hardness results. In addition to Network Design, we consider certain Traveling Salesperson-like problems, where the goal is to find short walks that visit many distinct vertices. We give a (2 + epsilon)-approximation for Orienteering in undirected graphs, achieving the best known approximation ratio, and the first approximation algorithm for Orienteering in directed graphs. We also give improved algorithms for Orienteering with time windows, in which vertices must be visited between specified release times and deadlines, and other related problems. These problems are motivated by applications in the fields of vehicle routing, delivery and transportation of goods, and robot path planning.

Direct Computation of Operational Matrices for Polynomial Bases

Several numerical methods for boundary value problems use integral and differential operational matrices, expressed in polynomial bases in a Hilbert space of functions. This work presents a sequence of matrix operations allowing a direct computation of operational matrices for polynomial bases, orthogonal or not, starting with any previously known reference matrix. Furthermore, it shows how to obtain the reference matrix for a chosen polynomial base. The results presented here can be applied not only for integration and differentiation, but also for any linear operation.

Influence of memory in deterministic walks in random media: Analytical calculation within a mean-field approximation

Consider a random medium consisting of N points randomly distributed so that there is no correlation among the distances separating them. This is the random link model, which is the high dimensionality limit (mean-field approximation) for the Euclidean random point structure. In the random link model, at discrete time steps, a walker moves to the nearest point, which has not been visited in the last mu steps (memory), producing a deterministic partially self-avoiding walk (the tourist walk). We have analytically obtained the distribution of the number n of points explored by the walker with memory mu=2, as well as the transient and period joint distribution. This result enables us to explain the abrupt change in the exploratory behavior between the cases mu=1 (memoryless walker, driven by extreme value statistics) and mu=2 (walker with memory, driven by combinatorial statistics). In the mu=1 case, the mean newly visited points in the thermodynamic limit (N >> 1) is just < n >=e=2.72... while in the mu=2 case, the mean number < n > of visited points grows proportionally to N(1/2). Also, this result allows us to establish an equivalence between the random link model with mu=2 and random map (uncorrelated back and forth distances) with mu=0 and the abrupt change between the probabilities for null transient time and subsequent ones.

Approximation to density functional theory for the calculation of band gaps of semiconductors

The local-density approximation (LDA) together with the half occupation (transitionstate) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite system, it has been very difficult to find a way to half ionize because the hole tends to be infinitely extended (a Bloch wave). The answer to this problem lies in the LDA formalism itself. One proves that the half occupation is equivalent to introducing the hole self-energy (electrostatic and exchange correlation) into the Schrodinger equation. The argument then becomes simple: The eigenvalue minus the self-energy has to be minimized because the atom has a minimal energy. Then one simply proves that the hole is localized, not infinitely extended, because it must have maximal self-energy. Then one also arrives at an equation similar to the self- interaction correction equation, but corrected for the removal of just 1/2 electron. Applied to the calculation of band gaps and effective masses, we use the self- energy calculated in atoms and attain a precision similar to that of GW, but with the great advantage that it requires no more computational effort than standard LDA.

Nonuniversal behavior for aperiodic interactions within a mean-field approximation

We study the spin-1/2 Ising model on a Bethe lattice in the mean-field limit, with the interaction constants following one of two deterministic aperiodic sequences, the Fibonacci or period-doubling one. New algorithms of sequence generation were implemented, which were fundamental in obtaining long sequences and, therefore, precise results. We calculate the exact critical temperature for both sequences, as well as the critical exponents beta, gamma, and delta. For the Fibonacci sequence, the exponents are classical, while for the period-doubling one they depend on the ratio between the two exchange constants. The usual relations between critical exponents are satisfied, within error bars, for the period-doubling sequence. Therefore, we show that mean-field-like procedures may lead to nonclassical critical exponents.

A STUDY OF PENALTY FORMULATIONS USED IN THE NUMERICAL APPROXIMATION OF A RADIALLY SYMMETRIC ELASTICITY PROBLEM

We consider a class of two-dimensional problems in classical linear elasticity for which material overlapping occurs in the absence of singularities. Of course, material overlapping is not physically realistic, and one possible way to prevent it uses a constrained minimization theory. In this theory, a minimization problem consists of minimizing the total potential energy of a linear elastic body subject to the constraint that the deformation field must be locally invertible. Here, we use an interior and an exterior penalty formulation of the minimization problem together with both a standard finite element method and classical nonlinear programming techniques to compute the minimizers. We compare both formulations by solving a plane problem numerically in the context of the constrained minimization theory. The problem has a closed-form solution, which is used to validate the numerical results. This solution is regular everywhere, including the boundary. In particular, we show numerical results which indicate that, for a fixed finite element mesh, the sequences of numerical solutions obtained with both the interior and the exterior penalty formulations converge to the same limit function as the penalization is enforced. This limit function yields an approximate deformation field to the plane problem that is locally invertible at all points in the domain. As the mesh is refined, this field converges to the exact solution of the plane problem.

Discrete approximation to the global spectrum of the tangent operator for flow past a circular cylinder

This paper deals with the calculation of the discrete approximation to the full spectrum for the tangent operator for the stability problem of the symmetric flow past a circular cylinder. It is also concerned with the localization of the Hopf bifurcation in laminar flow past a cylinder, when the stationary solution loses stability and often becomes periodic in time. The main problem is to determine the critical Reynolds number for which a pair of eigenvalues crosses the imaginary axis. We thus present a divergence-free method, based on a decoupling of the vector of velocities in the saddle-point system from the vector of pressures, allowing the computation of eigenvalues, from which we can deduce the fundamental frequency of the time-periodic solution. The calculation showed that stability is lost through a symmetry-breaking Hopf bifurcation and that the critical Reynolds number is in agreement with the value presented in reported computations. (c) 2007 IMACS. Published by Elsevier B.V. All rights reserved.

On the convergence of successive Galerkin approximation for nonlinear output feedback H(infinity) control

Although the formulation of the nonlinear theory of H(infinity) control has been well developed, solving the Hamilton-Jacobi-Isaacs equation remains a challenge and is the major bottleneck for practical application of the theory. Several numerical methods have been proposed for its solution. In this paper, results on convergence and stability for a successive Galerkin approximation approach for nonlinear H(infinity) control via output feedback are presented. An example is presented illustrating the application of the algorithm.

Quantum mechanics as an approximation to classical mechanics in Hilbert space

Classical mechanics is formulated in complex Hilbert space with the introduction of a commutative product of operators, an antisymmetric bracket and a quasidensity operator that is not positive definite. These are analogues of the star product, the Moyal bracket, and the Wigner function in the phase space formulation of quantum mechanics. Quantum mechanics is then viewed as a limiting form of classical mechanics, as Planck's constant approaches zero, rather than the other way around. The forms of semiquantum approximations to classical mechanics, analogous to semiclassical approximations to quantum mechanics, are indicated.