Kohn-Sham Methods for Implicit Density Functionals

Friday, August 3, 2007 - 9:30am - 10:00am
EE/CS 3-180
Viktor Staroverov (University of Western Ontario)
Density functional theory calculations with a certain class
of approximations to the Kohn-Sham exchange-correlation energy
require an indirect evaluation of the functional derivative
of an implicit functional. Although the formal prescription
for obtaining this derivative is known, there are fundamental
pitfalls in its practical implementation using discrete basis
set representations of the operators. We discuss several
pragmatic solutions to this problem and compare their advantages
in various applications.