Correlations in density functional theory
Timothy Gould
Griffith University, Queensland Micro- and Nanotechnology Centre, Brisbane, Queensland, Australie.
Mardi 7 Juin 2016, 14h00
bibliothèque LCT, tour 12 - 13, 4ème étage
Despite many recent innovations, some types of electronic correlations remain difficult to treat in DFT. On the one hand, dynamic correlations cause the attractive van der Waals force, which remains difficult to calculate accurately, efficiently, or both.
This is especially true in interesting "low-D" systems such as MoS2 and van der Waals heterostructures.
On the other hand, degenerate and near-degenerate systems, such as dissociated open shell molecules, pose both practical and conceptual issues.
In this talk I will discuss some of these matters, and (hopefully) present some solutions.
![[Picture]](Gould-image.jpg)