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?
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.
Prof. Dr. Jens Kortus
Institute of Theoretical Physics
TU Bergakademie Freiberg
Prof. Koblar Alan Jackson
Institution Department of Physics
Central Michigan University