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NCSA Nanotechnology Initiative

Professor Jordan is a member of the AT-Nanomaterials and Electronic Structure Algoithms Team of the NCSA Alliance.
The Jordan group's contribution to this effort involves developing and porting computational chemistry software for highly parallel platforms. Present efforts include: In order to understand processes at different levels of resolution: electronic, atomistic, nano, meso- and macroscopic, materials research has to make use of a variety of simulation and computational methods. The Nanomaterials Team is working to develop a new generation of materials research computing algorithms that bridges a wide range of distance and time scales. It is important not only to develop efficient, accurate tools for research at a particular level of resolution but to facilitate exchange of information through all levels. In the direction of decreasing resolution, information from ab initio quantum and DFT methods will be used to develop effective Hamiltonians for use in force field and phenomenological models. In the direciton of increasing resolution the methodology will expedite effective embeddings, boundary conditions and simulation environments (baths). The goal is to overcome the limitations of particular methods and enable easy access to alternative approaches.

Multi-Scale Computational Materials Research
Kenneth D. Jordan
Dept. of Chemistry, University of Pittsburgh,
219 Parkman Avenue, Pittsburgh, PA 15260
Phone: (412) 624-8690     FAX: (412) 624-8611     email: jordan at pitt.edu
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