Direct SCF structure optimization of large molecules on networks of workstations

A program to optimize the structure of large molecules at the Hartree–Fock level of theory running concurrently on a network of workstations is presented. Problems encountered in obtaining nearly optimal speedup and their solutions are discussed. A simple scheduling algorithm is presented that enables up to 99.5% of the code to run in parallel. © 1993 John Wiley & Sons, Inc.     

Spin-trapped hydroxyl free radicals studied at low field by Field-Cycled Dynamic Nuclear Polarization

The technique of Field-Cycled Dynamic Nuclear Polarization (FC-DNP) involves the EPR irradiation of a free radical solution and the subsequent observation of the NMR signal, the experiment being carried out at a range of magnetic field strengths in order to measure the free radical’s EPR spectrum. In this work FC-DNP has been used to study the EPR spectrum of DMPO spin-trapped hydroxyl free radicals at magnetic field strengths between 0.5 mT and 13.0 mT (5–130 Gauss). The low-field EPR spectrum contains six separate EPR lines, in contrast to the well-known X-band spectrum where only four are seen. Knowledge of the spin-adduct’s EPR spectrum will be of use to workers involved in low-field EPR, especially those conducting biological or in-vivo spin-trapping experiments.     

Wigner-space synthesis of discrete-time periodic signals

A procedure that facilitates at least-squares synthesis of periodic, discrete-time signals from Wigner quasi-distributions is proposed. The scheme is based on expanding the desired time sequence on a generally nonorthogonal, Gabor-type basis whose associated biorthogonal function presumably exists. The specific basis selection may crucially affect the efficiency and quality of the ensuing synthesis procedure. The cited basis type constitutes a considerable generalization over the standardly used orthogonal variety, thus creating previously unavailable degrees of freedom. Of primary significance is the acquired capability of generating time-frequency basis functions that are well localized. Localization is a highly desirable property that can advantageously serve in various applications. It is shown and numerically demonstrated that benefits of localization as well as the fact that achieving effective time-frequency basis localization renders a certain degree of oversampling unavoidable     

Recursive optimal pruning with applications to tree structuredvector quantizers

A pruning algorithm of P.A. Chou et al. (1989) for designing optimal tree structures identifies only those codebooks which lie on the convex hull of the original codebook's operational distortion rate function. The authors introduce a modified version of the original algorithm, which identifies a large number of codebooks having minimum average distortion, under the constraint that, in each step, only modes having no descendents are removed from the tree. All codebooks generated by the original algorithm are also generated by this algorithm. The new algorithm generates a much larger number of codebooks in the middle- and low-rate regions. The additional codebooks permit operation near the codebook's operational distortion rate function without time sharing by choosing from the increased number of available bit rates. Despite the statistical mismatch which occurs when coding data outside the training sequence, these pruned codebooks retain their performance advantage over full search vector quantizers (VQs) for a large range of rates.     

Systematics of flux jumps and the stabilizing effect of flux creep in a La1.86Sr0.14CuO4 single crystal

Flux jumps have been observed in a large (138 mg) single crystal of La_1.86Sr_0.14CuO₄. Both complete and incomplete flux jumps are observed with the energy dissipated by complete flux jumps consistent with temperature rises to nearly T_c. The systematics of these flux jumps with respect to field history, temperature and the time duration of the hysteresis measurements are reported. The field at which flux jumps first occur and their subsequent spacing are not consistent with a simple adiabatic theory of flux jumps for our experimental conditions. Instead, the crystal is observed to be stabilized against flux jumps by flux creep which occurs during the time interval over which field steps are accomplished as well as during imposed time intervals between field steps.     

Bank-office Process Management in the Financial Services: a Simulation Approach Using a Model Generator

For the last ten years or so, developments in simulation software and methodology have been focused in two areas: (1) automating the model-building process; and (2) interfacing with other techniques and systems. That both academic and commercial research continues to be carried out in these areas is evidence of the continued popularity of the simulation technique. The most popular application areas where simulation modelling is used include manufacturing (engineering and process), warehousing and communications; not surprisingly, research and developments have therefore been concentrated in these areas. This paper describes the development of a simulation model generator for a different application area, that of clerical office processing of paper and documents for financial service companies. It outlines the reasons why there is a need for such a model generator and discusses the initial design requirements. The paper goes on to detail the developments and re-defined criteria required as the model generator brief changes as a result of practical applications.     

An Overview of Scheduling Problems Arising in Satellite Communications

Satellite communications, like batches of work in a job shop, need to be scheduled in order to use their resources as efficiently as possible. The most common satellite communications system in use today is known as Time Division Multiple Access (TDMA), in which data from earth stations is buffered before being transmitted to the appropriate receiver on a satellite. Cycles of transmission are fixed for all stations. Since the same satellite will be used for routeing data in several different ways, a schedule must be devised to use the receivers, repeaters and transmitters on board to minimize the time needed for completion of a batch of work. This paper is a survey of current scheduling algorithms used for optimizing satellite communications resources. Apart from telecommunications, the methods presented here could be applied to more general scheduling problems with renewable resources but without precedence constraints.     

A Faster Deterministic Maximum Flow Algorithm

Cheriyan and Hagerup developed a randomized algorithm to compute the maximum flow in a graph with n nodes and m edges in O(mn + n² log²n) expected time. The randomization is used to efficiently play a certain combinatorial game that arises during the computation. We give a version of their algorithm where a general version of their game arises. Then we give a strategy for the game that yields a deterministic algorithm for computing the maximum flow in a directed graph with n nodes and m edges that runs in time O(mn(log_{m/n log n}n)). Our algorithm gives an O(mn) deterministic algorithm for all m/n = Ω(n^ε) for any positive constant ε, and is currently the fastest deterministic algorithm for computing maximum flow as long as m/n = ω(log n).     

Properties of neodymium-doped aluminophosphate laser glasses

Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 56, No. 1, pp. 90–95, January, 1992.     

On the existence of <Emphasis Type="Bold">1, 3</Emphasis>P <Emphasis Type="Bold">o</Emphasis> resonances in H<Superscript>-</Superscript> between n = 2 and 3 H thresholds

We examine the influence of relativistic and QED effects on the existence of the ^1,3P ^o H^- resonances between n = 2 and 3 hydrogen thresholds, the relativistic and QED corrections and the coupling effects between the high singlet and triplet states are considered as first-order perturbations. We firstly obtain accurate non-relativistic resonant energies and widths of fifteen ¹P ^o resonances, and fifteen ³P ^o resonances. The fifteen ¹P ^o resonances are classified to be ₃ (2, 0) ^- _n ( 4 ? n ? 12) and ₃ (1, 1) ⁺ _n ( 3 ? n ? 8). The fifteen ³P ^o resonances are classified to be ₃ (2, 0) ⁺ _n ( 3 ? n ? 12) and ₃ (1, 1) ^- _n ( 4 ? n ? 8). We found there exist six Feshbach resonances for ₃ (2, 0) ^- _n (¹P ^o ) series, four Feshbach resonances for ₃ (1, 1) ⁺ _n (¹P ^o ) series, seven Feshbach resonances for ₃ (2, 0) ⁺ _n (³P ^o ) series, and three Feshbach resonances for ₃ (1, 1) ^- _n (¹P ^o ) series. Received 22 February 2002 Published online 24 September 2002