Seminars & Events

CELS Computational Science Seminar
"Large Scale Monte Carlo Simulations of Cluster Nucleation Using Quantum Mechanical Potentials"

DATE: December 11, 2008
TIME: 10:00 am
SPEAKER: Theresa Windus, Professor of Chemistry, Iowa State University
LOCATION: Building 200, Conference Room J183, Argonne National Laboratory
HOST: Ray Bair

Description:
This talk will discuss the background, methodology, and parallelization of the Dynamical Nucleation Theory Monte Carlo method for examining the chemistry and properties of aerosols. Challenges and advantages of using quantum mechanical potentials instead of classical potentials will be discussed in the context of small molecular clusters. Details of the parallel algorithm will discussed with an eye toward improvements needed for the petascale. Reuse of the data is imperative since millions of configurations are computed to calculate the evaporation rates. Properties and a new Temperature Scaling (Tes) method will be discussed.

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