DFT with corrections for an efficient and accurate description of strong electroncorrelations in NiO.

An efficient and accurate description of the electronic structure of a strongly correlated metal-oxide semiconductor like NiO has been notoriously difficult. Here, we study the capabilities and limitations of two frequently employed correction schemes, a DFT+U on-site correction and a DFT+1/2 self-energy correction. While both methods individually are unable to provide satisfactory results, in combination they provide a very good description of all relevant physical quantities.
Since both methods cope with different shortcomings of common DFT methods (using local-density
or generalized-gradient approximations), their combination is not mutually dependent and remains
broadly applicable. The combined approach retains the computational efficiency of DFT calculations
while providing significantly improved predictive power.&#xD.