Ainara Nova and Espen Sagvolden - CTCC-seminar
Joint seminar between Tromsø and Oslo. Oslo is host for todays seminar.
Ainara Nova: Computational Study on CO2 insertion into Metal-X bonds (X=C,H,O,N)
Espen Sagvolden: Isoorbital indicators for CSDFT
Meta-GGAs are capable of describing both atoms, molecules and solid-state systems. The ability to switch between the different regimes is provided by the isoorbital indicator, which tells the functional whether a region is dominated by only one orbital or several.
Unfortunately, this isoorbital indicator is gauge dependent, which creates a gauge dependent exchange-correlation energy. To circumvent this problem, several groups have proposed gauge-invariant replacements. We evaluate these replacement isoorbital indicators for model systems.