Videos

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.