The Role of Nonlocal Exchange in Density Functionals
Presenter
September 30, 2008
Keywords:
- Density
MSC:
- 11R45
Abstract
This presentation will address our current efforts to develop
more accurate exchange-correlation forms
for density functional theory. There are two leading themes in
our current work: range separation and
local weights. On the first theme, I will present a three-range
hybrid functional and discuss the
rationale for the success of screened functionals like HSE and
LC-wPBE. On the second theme, the
emphasis will be on new metrics for local hybridization and
local range separation. Much of the focus
will be on the seemingly dissimilar needs between solids and
molecules, and on the computational
challenge of including nonlocal (Hartree-Fock type) exchange
efficiently in condensed systems.