Jonathan L. Bentz

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When several large-scale quantum chemistry packages interoperate through components and some components provide similar functionality, we are faced with many challenges such as efficiently selecting the component with the best efficiency, finding compromises between efficiency and accuracy, or constructing new computations from available components with(More)
As the popularity of using SMP systems as the building blocks for high performance supercomputers increases, so too increases the need for applications that can utilize the multiple levels of parallelism available in clusters of SMPs. This paper presents a dual-layer distributed algorithm, using both shared-memory and distributed-memory techniques to(More)
Modern performance tools provide methods for easy integration into an application for performance evaluation. For a large-scale scientific software package that has been under development for decades and with developers around the world, several obstacles must be overcome in order to utilize modern performance tools and explore performance bottlenecks. In(More)
The Common Component Architecture (CCA) offers an environment that allows scientific packages to dynamically interact with each other through components. Conceptually, a computation can be constructed with plug-and-play components from any componentized scientific package; however, providing such plug-and-play components from scientific packages requires(More)
We continue the study of a particle (atom, molecule) undergoing an unbiased random walk on the Sierpinski gasket, and obtain for the gasket and tower the eigenvalue spectrum of the associated stochastic master equation. Analytic expressions for recurrence relations among the eigenvalues are derived. The recurrence relations obtained are compared with those(More)
To understand the importance of confinement and the influence of translational degrees of freedom on aggregation of dipolar colloidal particles, we calculate numerically-exact values for the mean encounter time for two nonspherically symmetric molecules to form a two-molecule cluster, regarded here as a precursor to aggregation. A lattice model is(More)
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