Tuesday, September 15, 2009 4:00-5:30PM
Location: Harriman, Room 137
Computational Nano and Bio Physics: The Era of Applied Quantum Mechanics
Abstract: It is already possible to predict the properties of new and artificially structured materials entirely by computations, using atomic numbers as the only input. The rapid progress in computational science is expected to continue, which should eventually enable the “design” of nano- and bio- materials with tailor-made properties largely on a computer, with only relatively few final candidates being evaluated experimentally. Although this goal is still some time in the future, current advances in multiscale methods and petascale computing promise breakthroughs that will affect many areas of science, technology and medicine. This talk will review the status and prospects of such calculations, using three examples from the speaker’s work: (i) in molecular electronics, predictions of negative differential resistance in a wide range of organic-molecule-based structures; (ii) development of methodology for large-scale quantum-mechanical simulations of solvated biomolecules and its first applications to unraveling the role of copper in prion and Parkinson’s disease proteins; and (iii) mechanisms and predictions of ultrahigh electric power storage in ferroelectric polymers.