Part of a lecture series to enhance our graduate program, in memory of former faculty Albert S. Paulson and Carlton E. Lemke.
Kohn-Sham Density-Functional Theory: Perspectives on various inverse problems
Michael Herbst
from École Polytechnique Fédérale de Lausanne
Abstract: Kohn-Sham density-functional theory (DFT) is a widely employed physical model for first-principles materials simulation. Despite the significant mathematical complexity --- a non-linear model with a non-smooth objective --- robust algorithms exist for solving the forward problem:
