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Research Abstracts Online
January 2008 - March 2009

University of Minnesota Twin Cities
Institute of Technology
Department of Aerospace Engineering and Mechanics

PI: Ellad Tadmor
Co-PI: Richard D. James
Co-PI: Mitchell B. Luskin, Fellow

Development of a High-performance Predictive Quasicontinuum Method

The quasicontinuum (QC) method is a multiscale computational technique used to study problems in materials physics involving simultaneous multiple spatial scales. The method retains atomistic resolution where necessary, grading out to a continuum elsewhere. Typically, using this method results in a computational savings of two to three orders of magnitude relative to standard brute-force atomistic techniques. The method has been successfully applied to a range of different materials problems. It has been freely distributed to the materials modeling research community and has become a standard technique in the field.

Current work by these researchers has the following objectives: to develop a three-dimensional optimal parallelized high-performance version of the QC method suitable for studying large-scale materials problems that are currently computationally intractable; to create a hybrid QC implementation in which a quantum mechanical region is embedded within the classical atomistic QC region; and to incorporate the results of rigorous mathematical analysis that has been performed on the QC method within the QC code.

Group Members

Nikhil Admal, Graduate Student
Marcel Arndt, Research Associate
Noam Bernstein, Center for Computational Materials Science, Naval Research Laboratory, Washington, DC
Matthew Dobson, Graduate Student
Amit Singh, Graduate Student
Slava Sorkin, Research Associate
Paolo Valentini, Graduate Student
Steve Whalen, Graduate Student