Research Colloquium — Wednesday, March 25, 2009

"Solving Nonlinear Eigenvalue Problems in Electronic Structure Calculations"

Chao Yang
Computational Research Division
Lawrence Berkeley National Laboratory



One of the fundamental problems in electronic structure calculations is to determine the electron density associated with the minimum total energy of molecules, solids or other types of nanoscale materials. The total energy minimization problem is often formulated as a nonlinear eigenvalue problem. In this talk, I will discuss a number of approaches to solving this type of problem and examine their convergence properties.



Room: 126 Clements Hall
Coffee: 3:15 pm – 3:30 pm
Colloquium: 3:30 pm – 4:30 pm