We examine the problem of choosing efficient basis sets for the calculation of vibrational states of molecules. An exact quantum functional is derived for optimizing the parameters of distributed Gaussian basis sets ~DGBs!. For a given Hamiltonian and energy range, the basis is optimized with respect to the accuracy of the computed eigenvalues. This procedure demonstrates that optimized DGBs ar...

This paper presents an optimized column fast Fourier transform (FFT) architecture, which utilizes bit-serial arithmetic and dynamic reconfiguration to achieve a complete overlap between computation and communication. As a result, for a clock rate of 40 MHz, the system can compute a 24-b precision 1K point complex FFT transform in 9.25 s, far surpassing the performance of any existing FFT systems.

In this work, we show that the use of a wafer-bonding technique, wherein an inverted half-waveguide structure is bonded on the upright half to form a complete waveguide, optimizes the overlap factor present in three-wave parametric interactions realized in 43 semiconductor waveguides. These optimized waveguides can be used for efficient frequency-mixing devices which detect or emit infrared light.

Francisella tularensis is one of the most deadly bacterial agents, yet most of the genetic determinants of pathogenesis are still unknown. We have developed an efficient targeted mutagenesis strategy in the model organism F. tularensis subsp. novicida by utilizing universal priming of optimized antibiotic resistance cassettes and splicing by overlap extension (SOE). This process enables fast an...

In the present study, method of ultrasonic welding of plastics is used to join the overlap of Polypropylene composites reinforced with glass fiber. The effects of process parameters, including time, pressure, vibration amplitude and amount of glass in composite on strength of welds. To reduce the number of tests and cost, the effect of changing parameters on strength was examined through Box-Be...

In this paper, we propose two novel memory access scheduling algorithms: (1) Compute-Phase Prediction and (2) Writeback-Refresh Overlap. Compute-Phase Prediction is a fine-grain thread-priority prediction technique. It estimates the execution phase of the thread, whether computeintensive or memory-intensive with fine granularity, and gives higher priority to the read requests from the thread in...

Over the last two decades, classical Schwarz methods have been extended to systems of hyperbolic partial differential equations, and it was observed that the classical Schwarz method can be convergent even without overlap in certain cases. This is in strong contrast to the behavior of classical Schwarz methods applied to elliptic problems, for which overlap is essential for convergence. Over th...

We evaluate optimized parallel sparse matrix-vector operations for several representative application areas on widespread multicore-based cluster configurations. First the single-socket baseline performance is analyzed and modeled with respect to basic architectural properties of standard multicore chips. Beyond the single node, the performance of parallel sparse matrix-vector operations is oft...