numer, a code for Numerov integrations of Coulomb functions

The code numer is used for numerical integrations of Coulomb radial wave functions using the Numerov method. The input specifies a function and its derivative to start integrations, an integration range and an accuracy parameter ac such that the accumulated error is no larger than ac. Alternative input is initial function, integration step, and function after first step. For positive energies, options exist to use either the atomic-physics variables (?,r) or the nuclear-physics variables (η,ρ).     

octopus: a first-principles tool for excited electron-ion dynamics

We present a computer package aimed at the simulation of the electron-ion dynamics of finite systems, both in one and three dimensions, under the influence of time-dependent electromagnetic fields. The electronic degrees of freedom are treated quantum mechanically within the time-dependent Kohn-Sham formalism, while the ions are handled classically. All quantities are expanded in a regular mesh in real space, and the simulations are performed in real time. Although not optimized for that purpose, the program is also able to obtain static properties like ground-state geometries, or static polarizabilities. The method employed proved quite reliable and general, and has been successfully used to calculate linear and non-linear absorption spectra, harmonic spectra, laser induced fragmentation, etc. of a variety of systems, from small clusters to medium sized quantum dots.     

Optimization and parallelization of a force field for silicon using OpenMP

The force field by Lenosky and coworkers is the latest force field for silicon which is one of the most studied materials. It has turned out to be highly accurate in a large range of test cases. The optimization and parallelization of this force field using OpenMp and Fortran90 is described here. The optimized program allows us to handle a very large number of silicon atoms in large scale simulations. Since all the parallelization is hidden in a single subroutine that returns the total energies and forces, this subroutine can be called from within a serial program in an user friendly way.     

A combinatorial property of the factor poset of a word

We prove the following interesting combinatorial property of the poset of the factors of a word. Let w be a word and n=G_w+2, where G_w is the maximal length of a repeated factor of w. If v is any word such that the posets of the factors of v and of w up to length n are isomorphic, then v can be obtained by renaming the letters of w or of the reversal of w.     

fgh, a code for the calculation of Coulomb radial wave functions from series expansions

The code fgh is an up-dated version of a code coulfg (see [Seaton, Comput. Phys. Comm. 25 (1982) 87]), used for the calculation of the Coulomb functions f and g, analytic in the energy, for attractive potentials. The new code works for attractive and repulsive potentials and also gives the functions h which have simple asymptotic forms. There is an option to use either the variables (?,r) customary in atomic physics, or (for positive energies) (η,ρ) customary in nuclear physics. When (η,ρ) are used, the code also gives the functions F_?(η,ρ) and G_?(η,ρ).Use of series solutions can lead to loss of accuracy due to cancellation effects. fgh provides an indication of the number of significant figures lost due to cancellations.     

RELCI: A program for relativistic configuration interaction calculations

The set-up and diagonalization of (large) Hamiltonian matrices are two key elements in studying the structure and properties of many-electron atoms and ions. The efficiency in dealing with these tasks eventually determines for which atomic systems useful ab initio predictions can be made today and how accurate these predictions are. To facilitate further structure calculations, in particular for open-shell atoms and ions, here we present a new configuration interaction program in the framework of the Ratip package which help incorporate different approximations to the electron-electron interaction in the Hamiltonian matrix and, thus, into the representation of the wave functions. Our new program also supports several computational modes to allow for a flexible choice between particular time and storage requirements of the user. Care has been taken to provide a modern and user-friendly component of the Ratip package which carefully applies the concepts of Fortran 90/95.     

Order statistics and selection methods of evolutionary algorithms

Selection methods are essential components of evolutionary algorithms (EAs). This paper reviews five popular selection methods used in EAs. The algorithms are examined using the cumulants of the fitness distribution of the selected individuals. The cumulants are calculated using order statistics. The method presented here considers finite populations of arbitrary size. The results show important differences among the selection methods considered, even when they are configured to have the same selection intensity.     

GFACTOR2001: A program for relativistic atomic g-factor calculations

We describe a program for the computation of Landé g factor. Approximate atomic wavefunctions are assumed to be linear combinations of configuration state functions, in turn, constructed from four-component spin-orbitals to be many particle eigenfunctions of the parity and angular momentum operators.     

The Monte Carlo Event Generator AcerMC version 1.0 with interfaces to PYTHIA 6.2 and HERWIG 6.3

The AcerMC Monte Carlo Event Generator is dedicated for the generation of Standard Model background processes at pp LHC collisions. The program itself provides a library of the massive matrix elements and phase space modules for generation of a set of selected processes: , , , , and complete electroweak process. The hard process event, generated with one of these modules, can be completed by the initial and final state radiation, hadronization and decays, simulated with either PYTHIA or HERWIG Monte Carlo event generator. Interfaces to both of these generators are provided in the distribution version. The matrix element codes have been derived with the help of the MADGRAPH package. The phase-space generation is based on the multi-channel self-optimizing approach as proposed in NEXTCALIBUR event generator. Eventually, additional smoothing of the phase space was obtained by using a modified ac-VEGAS routine in order to improve the generation efficiency.     

A tabu search method for geometric primitive extraction

In this paper, we propose a novel method for extracting the geometric primitives from geometric data, which is essentially an optimization problem. Specifically, we use tabu search to solve geometric primitive extraction problem. To the best of our knowledge, it is the first attempt that tabu search is used in computer vision. Our tabu search (TS) has a number of advantages: (1) TS avoids entrapment in local minima and continues the search to give a near-optimal final solution; (2) TS is very general and conceptually much simpler than either simulated annealing (SA) or genetic algorithm (GA); (3) TS has no special space requirement and is very easy to implement (the entire procedure only occupies a few lines of code); (4) our TS-based method can successfully extract some geometric primitives which are specially difficult for the traditional methods such as Hough Transform (HT) and Robust Statistics (RS). TS is a flexible framework of a variety of strategies originating from artificial intelligence and is therefore open to further improvement.     

Generalized sampled data feedback control of distributed parameter systems

In the sampled-data control literature there are necessary conditions and sufficient conditions for stabilizability of distributed parameter systems by generalized sampled-data control. For finite-dimensional systems the necessary conditions are also known to be sufficient. We show that this equivalence extends to the infinite-dimensional case if the underlying semigroup is analytic. However, for general systems, the necessary conditions are not sufficient, nor are the sufficient conditions necessary. We prove this by a single example with a free parameter – one choice of parameter shows that the necessary conditions are too weak, and another choice shows that the sufficient conditions are too strong.     

A skew-symmetric property of rigid-body systems

The configuration space for the attitude of a vehicle can be modeled as SO(3), namely the rotation matrix group. This work investigates the globally valid dynamics of natural Lagrangian systems and gyroscopic systems with configuration space including SO(3). The dynamics is derived by using the global representations of jet bundles of SO(3). A skew-symmetric property associated with the systems can be then established. Such property can be used in many applications such as the adaptive controller design.     

Continuity properties of balanced realizations

In this paper topological and geometrical properties of pre-balanced and balanced realizations are considered. It is shown that analytic pre-balancing coordinate transformations do exist and that the set of pre-balanced realizations forms an analytic submanifold. Explicit formulas for the tangent spaces and their dimension are derived. Continuity properties of balanced realizations are studied. For systems with more than two inputs and two outputs explicit points of discontinuity of balancing coordinate transformations are described. A certain class of balancing coordinate transformations is shown to be discontinuous, even for distinct and fixed singular values.     

Summative evaluation of the SINCGARS Tutor

In an earlier set of studies with a different Intelligently Coached Simulation (Orey, M.A., Fan, H., Park, J., Tzeng, S., & Gustafson, K. (1995). Evaluation of Device operator in a context of a coached simulation environment), we found a retention and a transfer problem. We tried to solve these problems while building a new Intelligently Coached Simulation (the SINCGARS Tutor). The solutions to the two problems were to use an interactive conceptual model for the retention problem and we used photographs of the equipment as the visuals of the simulation. We then tested this new tutor with a group of 22 officers who were not only required to know how to operate the SINCGARS radio, but would be responsible for teaching others in their unit when their training was complete. We had one group of officers train on the real equipment, in pairs, with one instructor available for guidance. The other group of 11 learned via the SINCGARS Tutor. The post test was to put an actual radio into operation while being observed by a trained observer. Results indicate that not only did the transfer problem go away, but officers trained on the computer performed the task more accurately both initially on the immediate post test and again on a surprise four-week delayed post test. The SINCGARS Tutor was found to be a very good training solution.     

A snake for model-based segmentation of biomedical images

In this work we present a snake based approach for the segmentation of images of computerized tomography (CT) scans. We introduce a new term for the internal energy and another one for external energy which solve common problems associated with classical snakes in this type of images. A simplified minimizing method is also presented.     

A learning result for continuous-time recurrent neural networks

The following learning problem is considered, for continuous-time recurrent neural networks having sigmoidal activation functions. Given a “black box” representing an unknown system, measurements of output derivatives are collected, for a set of randomly generated inputs, and a network is used to approximate the observed behavior. It is shown that the number of inputs needed for reliable generalization (the sample complexity of the learning problem) is upper bounded by an expression that grows polynomially with the dimension of the network and logarithmically with the number of output derivatives being matched.     

Constrained stabilization via smooth Lyapunov functions

We consider the problem of stabilizing a dynamic system by means of bounded controls. We show that the largest domain of attraction can be arbitrarily closely approximated by a “smooth” domain of attraction for which we provide an analytic expression. Such an expression allows for the determination of a (non-linear) control law in explicit form.     

Order statistics and probabilistic robust control

Order statistics theory is applied in this paper to probabilistic robust control theory to compute the minimum sample size needed to come up with a reliable estimate of an uncertain quantity under continuity assumption of the related probability distribution. Also, the concept of distribution-free tolerance intervals is applied to estimate the range of an uncertain quantity and extract the information about its distribution. To overcome the limitations imposed by the continuity assumption in the existing order statistics theory, we have derived a cumulative distribution function of the order statistics without the continuity assumption and developed an inequality showing that this distribution has an upper bound which equals to the corresponding distribution when the continuity assumption is satisfied. By applying this inequality, we investigate the minimum computational effort needed to come up with an reliable estimate for the upper bound (or the lower bound) and the range of a quantity. We also give conditions, which are much weaker than the absolute continuity assumption, for the existence of such minimum sample size. Furthermore, the issue of making tradeoff between performance level and risk is addressed and a guideline for making this kind of tradeoff is established. This guideline can be applied in general without continuity assumption.     

Model reduction for state-space symmetric systems

In this paper, the model reduction problem for state-space symmetric systems is investigated. First, it is shown that several model reduction methods, such as balanced truncation, balanced truncation which preserves the DC gain, optimal and suboptimal Hankel norm approximations, inherit the state-space symmetric property. Furthermore, for single input and single output (SISO) state-space symmetric systems, we prove that the H_∞ norm of its transfer functions can be calculated via two simple formulas. Moreover, the SISO state-space symmetric systems are equivalent to systems with zeros interlacing the poles (ZIP) under mild conditions.