Title: How density functional theory is revolutionizing modern materials science

Speaker: Kieron Burke, University of California, Irvine

Date/Time: Thursday, October 14, 2010, 2:00 pm       

Location: CSRI Building/Room 90 (Sandia NM)

Brief Abstract: Advances in algorithms and computational power have now made it possible to routinely simulate complex materials with useful accuracy, by solving their electronic structure using density functional theory. For example, new catalysts and battery materials have been predicted, synthesized, and are now being produced. These techniques are a practical way to study materials as extreme conditions develop. I will explain the underlying principles, some of the pitfalls, and where this may lead.

CSRI POC: Rudy Magyar, 505-844-8343