A great deluge algorithm for a real-world examination timetabling problem

The examination timetabling problem involves assigning exams to a specific or limited number of timeslots and rooms with the aim of satisfying all hard constraints (without compromise) and satisfying the soft constraints as far as possible. Most of the techniques reported in the literature have been applied to simplified examination benchmark data sets. In this paper, we bridge the gap between research and practice by investigating a problem taken from the real world. This paper introduces a modified and extended great deluge algorithm (GDA) for the examination timetabling problem that uses a single, easy to understand parameter. We investigate different initial solutions, which are used as a starting point for the GDA, as well as altering the number of iterations. In addition, we carry out statistical analyses to compare the results when using these different parameters. The proposed methodology is able to produce good quality solutions when compared with the solution currently produced by the host organisation, generated in our previous work and from the original GDA.     

Die Trennung der seltenen Erden durch Ionenwanderung

Ohne Zusammenfassung     

Structure related beam propagation

The general theory of a class of structure related (SR) non-orthogonal coordinate systems is introduced for the first time. Special cases of this type of coordinate system used separately or in combination can automatically follow the local geometry of many common optical waveguide designs, thereby facilitating the fast and accurate simulation of photonic circuits, when incorporated within a FD-BPM algorithm. Substantial savings in run time and memory are possible in comparison with standard FD-BPM in rectangular coordinates.     

Iterative Denoising

One problem in many fields is knowledge discovery in heterogeneous, high-dimensional data. As an example, in text mining an analyst often wishes to identify meaningful, implicit, and previously unknown information in an unstructured corpus. Lack of metadata and the complexities of document space make this task difficult. We describe Iterative Denoising, a methodology for knowledge discovery in large heterogeneous datasets that allows a user to visualize and to discover potentially meaningful relationships and structures. In addition, we demonstrate the features of this methodology in the analysis of a heterogeneous Science News corpus.     

Kohlenhydrate

Ohne Zusammenfassung     

Finite-bandwidth effects on the causal prediction of ultrasonic attenuation of the power-law form

Kramers-Kronig (K-K) relations exist as a consequence of causality, placing nonlocal constraints on the relationship between dispersion and absorption. The finite-bandwidth method of applying these relations is examined where the K-K integrals are restricted to the spectrum of the experimental data. These finite-bandwidth K-K relations are known to work with resonant-type data and here are applied to dispersion data consistent with a power-law attenuation coefficient (exponent from 1 to 2). Bandwidth-restricted forms of the zero and once-subtracted K-K relations are used to determine the attenuation coefficient from phase velocity. Analytically, it is shown that these transforms produce the proper power-law form of the attenuation coefficient as a stand-alone term summed with artifacts that are dependent on the integration limits. Calculations are performed to demonstrate how these finite-bandwidth artifacts affect the K-K predictions under a variety of conditions. The predictions are studied in a local context as a function of subtraction frequency, bandwidth, and power-law exponent. The K-K predictions of the power-law exponent within various decades of the spectrum are also examined. In general, the agreement between finite-bandwidth K-K predictions and exact values grows as the power-law exponent approaches 1 and with increasing bandwidth.     

An efficient implementation of the direct-SCF algorithm on parallel computer architectures

Summary The development and implementation of a parallel direct self consistent field (SCF) Hartree-Fock algorithm, with gradients and random phase approximation solutions is presented. Important details of the structure of the parallel version of DISCO and preliminary results for calculations using the Concurrent Supercomputing Consortium Intel Touchstone Delta parallel computer system are reported. The data show that the algorithms are efficiently parallelized and that throughput of a one processor CRAY X-MP is reached with about 16 nodes on the Delta. The data also indicate sequential code which was not a bottleneck on traditional supercomputers, can become time critical on parallel computers.This work was performed under the auspices of the Office of Basic Energy Sciences, Division of Chemical Sciences, U.S. Department of Energy, under contract DE-AC06-76RLO 1830 for Pacific Northwest Laboratory which is operated by Battelle Memorial Institute for the U.S. Department of Energy.     

The dependence of the kinetics of some simple outer-sphere electrode reactions on the nature of the electrode material

The kinetics of a number of simple inorganic electrode reactions that are known or expected to follow outer-sphere pathways have been examined at mercury, silver, platinum, and gold-aqueous interfaces in order to explore the effects of varying the electrode material on outer-sphere reactivity. The electroreduction kinetics of Co(III) ammine complexes exhibited only mild dependences on the nature of the electrode material which were compatible with the expected variations in double-layer effects. However, the electrooxidation of Cr²⁺ proceeded at strikingly higher overpotentials on the solid surfaces compared with mercury electrodes. Similar effects were also seen for the electrooxidation of V²⁺, Eu²⁺ and Ru²⁺ in the presence of Cr²⁺. Much larger rate constants were observed for these aquo reactions at solid surfaces in the absence of Cr²⁺, although Cr²⁺ had no influence on Co(NH₃)₆³⁺ electroreduction, or any reaction at mercury electrodes. It is speculated that the very large substrate effects upon the electrode kinetics of aquo couples arise from the influence of the inner-layer water structure on the reactant-solvent interactions experienced by these “structure-making” reactants at their plane of closest approach. The inhibiting influence of Cr²⁺ may be due to its ability to efficiently remove adsorbed catalytic contaminants by incorporation into a substitutionally inert Cr(III) electrooxidation product by means of a ligand-bridge mechanism.     

A parallel version of ARGOS: A distributed memory model for shared memory UNIX computers

Summary A distributed memory programming model was used in a fully parallel implementation of theab initio integral evaluation program ARGOS (R. Pitzer (1973)J. Chem. Phys. 58:3111), on shared memory UNIX computers. The method used is applicable to many similar problems, including derivative integral evaluation. Only a few lines of the existing sequential FORTRAN source required modification. Initial timings on several multi-processor computers are presented. A simplified version of the programming tool used is also presented, and general consideration is given to the parallel implementation of quantum chemistry algorithms.Work performed at Argonne National Laboratory under the auspices of the Division of Chemical Sciences, Office of Basic Energy Sciences, U.S. Department of Energy under contract W-31-109-Eng-38. Pacific Northwest Laboratory is operated for the U.S. Department of Energy by Battelle Memorial Institute under contract DE-AC06-76RLO 1830