23-26 September 2019
Freiberg
Europe/Berlin timezone

Overview

 

The interest in a proper SIC is motivated by significantly improved properties like ionization potentials (IPs), (hyper-)polarizabilities and magnetic coupling constants, as has been shown by various groups.
However, there are also disadvantages, like the shortening of bond lengths for SIC-LDA functionals or the degraded thermochemical performance of SIC-DFT functionals generally. In fact, a scaled-down SIC idea was proposed to improve the thermochemical performance of SIC applied to GGAs or meta-GGAs. Unfortunately, this comes at the high cost of losing some of the fundamentally correct properties of SIC. It appears that in our search for the exact exchange-correlation functional we have to minimize the self-interaction error without destroying the many benefits offered by DFT.

The goal of the workshop will be to bring together leading groups in order to discuss general aspects and technical details:

  • How does SIC influence the error-cancellation between the exchange- and correlation part of modern density functionals?
  • Does SIC break constraints or norms of modern density functionals?
  • Why does SIC worsen the thermochemical performance of GGA and meta-GGA functionals and is there a way to overcome this?
  • What are the advantages and problems of using complex orbitals or transformations?
  • Often there are multiple minima. Is there a way to control to which solutions one converges?
Therefore, we believe that a workshop on SIC will benefit a broader community. Overall this might help to develop faster algorithms to perform self-interaction correction and enrich the implementation of different SIC variants into the same code architecture, which then enable better numerical comparisons. A fast and proper self-interaction correction might give new insights in bond dissociation, transition states, and complex bonded transition metal complexes, combining major research interests of many different scientific fields from quantum chemistry, material science to condensed matter physics.

We plan to invite speakers from different countries who have excellent reputations in the field of electronic structure calculations.

Each day would start with a keynote lecture, followed by invited talks.  
We plan to give practical lessons to introduce the FLO-SIC methodology to the audience. There will be a poster session and an award for the best poster.

Organizer

Prof. Dr. Jens Kortus
Institute of Theoretical Physics
TU Bergakademie Freiberg
Jens.Kortus@physik.tu-freiberg.de

 

Prof. Koblar Alan Jackson
Institution Department of Physics
Central Michigan University
jacks1ka@cmich.edu

Your browser is out of date!

Update your browser to view this website correctly. Update my browser now

×