Self-Consistent Implementation of Kohn–Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit
Szymon Śmiga, Fabio Della Sala, Paola Gori‐Giorgi, Eduardo Fabiano
Abstract
dissociation, the SCF-ACM functionals yield significant improvements with respect to standard functionals also thanks to the use of the new GGAs for the strong-coupling functionals.
Topics & Concepts
Adiabatic processKohn–Sham equationsPerturbation theory (quantum mechanics)Hybrid functionalStatistical physicsDensity functional theoryPerturbation (astronomy)Atomic orbitalLimit (mathematics)PhysicsComputer scienceQuantum mechanicsMathematicsMathematical analysisElectronAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesPerovskite Materials and Applications