Monday, September 14, 2009, 11:00 am — Hamilton Seminar Room, Bldg. 555
Recent advances in multiscale methods and high performance computing allow for reliable first-principles predictions of complex nanostructured materials, device properties and even chemical and biological processes. Petascale computers will enable much larger simulations, but taking full advantage of petascale will not only require scaling to many cores, but also favorable scaling of the computational algorithms. This talk will discuss algorithmic advances in quantum simulations as well as applications to: (i) molecular electronics, predicting negative differential resistance in a wide range of organic-molecule-based structures; (ii) biomolecular simulations, specifically a novel QM method for describing solvated biomolecules and its applications to the role of copper in prion and Parkinson’s disease proteins; and (iii) mechanisms and predictions of ultrahigh electric power storage in ferroelectric polymers.
Hosted by: J. P. Looney
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