Benchmark of computationally efficient self-interaction corrections using Fermi orbitals (FO-SIC) in DFT.

We recently implemented Fermi orbital self-interaction corrections (FO-SIC) in the open source software platform NWChem.
Appealing features of FO-SIC include: i) avoidance of the explicit solution of expensive N^2 localization equations by replacing it
with a minimization problem that involves 3N equations; ii) utilization of a unitary invariant transformation
which is also size-extensive. We will show that the LDA(FOSIC)-PW91 approach improves the prediction of atomization energies and
ionization potentials on a set of small molecules. Finally, we will compare side-by-side the performance of
different SIC implementations on the prediction of total energies for atoms ranging from H to Ar.