From Quantum Mechanics to Computational Materials Design

Event Detail

Event type: Applied Mathematics and Computation Seminar
Date/Time: 10/30/2009-12:00   
Location: GLK 113
More info: http://www.math.oregonstate.edu/amc_seminar

Speaker info

Speaker: Guenther Schneider, Oregon State University Department of Physics

Abstract:
Computational materials design can be defined broadly as finding new materials or even just candidate materials with the potential for desired properties or property combinations using only computer simulations (in silico). Computational materials design is an attractive goal and is featured prominently in all Department of Energy white papers on clean energy and energy storage. However, until now there are only few examples of successful applications of computational materials design. I will give a broad overview, intended for non specialists, of the tools available in condensed matter theory and materials science for use in computational materials design, with a focus on mathematical and computational issues. Examples of completed and ongoing computational materials design projects illustrate the difficulties.