SEMINAR

Robert J. Harrison

W.R. Wiley Environmental Molecular Sciences Laboratory, 
Pacific Northwest National Laboratory

Monday, February 18, 2002

1:30-2:30 p.m.
Claxton Complex - Room 206

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"Challenges in accurate molecular modeling"

Abstract:  Advances in computing technologies are revolutionizing 
computational science, including computational chemistry.  A number of theoretical, 
algorithmic, computational, and other challenges must be confronted to continue to 
realize the promise of these advances in the 21st Century.  The seminar will cover 
some of my recent and on-going research aimed at obtaining an accurate description 
of the electronic structure of molecules.  Topics that will be addressed include fast 
numerical algorithms with controlled precision, and computational chemistry on 
massively parallel computers.  Much of this research is multidisciplinary -- both in 
its execution (involving theoretical chemists, mathematicians and computer 
scientists) and in its outcomes (with implications, for example, in computational 
physics, fluid dynamics, image processing, etc.).  Those aspects that cut across 
computational science, including efforts to raise the level at which scientific 
software is composed, will be emphasized.  Results will be presented for the first 
application of multiresolution methods in multiwavelet basis in three-dimensions for 
polyatomic systems (in collaboration with G. Fann, PNNL., and G. Beylkin, U. 
Colorado).  These methods have the potential of replacing the standard Gaussian 
basis sets that have been in use for the last 50 years and eliminating several 
computational bottlenecks.

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