High performance computations using dynamical nucleation theory

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2008-01-01
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Kathmann, S. M.
Crosby, L. D.
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Windus, Theresa
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Ames National Laboratory

Ames National Laboratory is a government-owned, contractor-operated national laboratory of the U.S. Department of Energy (DOE), operated by and located on the campus of Iowa State University in Ames, Iowa.

For more than 70 years, the Ames National Laboratory has successfully partnered with Iowa State University, and is unique among the 17 DOE laboratories in that it is physically located on the campus of a major research university. Many of the scientists and administrators at the Laboratory also hold faculty positions at the University and the Laboratory has access to both undergraduate and graduate student talent.

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Chemistry

The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).

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The Department of Chemistry was founded in 1880.

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1880-present

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Chemists continue to explore the use of very large computations to perform simulations that describe the molecular level physics of critical challenges in science. In this paper, we describe the Dynamical Nucleation Theory Monte Carlo (DNTMC) model - a model for determining molecular scale nucleation rate constants - and its parallel capabilities. The potential for bottlenecks and the challenges to running on future petascale or larger resources are delineated. A 'master-slave' solution is proposed to scale to the petascale and will be developed in the NWChem software. In addition, mathematical and data analysis challenges are described.

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This article is from Journal of Physics: Conference Series 125 (2008): 012017, doi:10.1088/1742-6596/125/1/012017.

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Tue Jan 01 00:00:00 UTC 2008
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