Journal of Chemical Theory and Computation · 2022 · 71 citations · 90 references
Natural SciencesChemistryPhysicsComputational ChemistryQuantum ChemistrySpectroscopyAb Initio MethodsComputational Quantum ChemistryMolecular Orbital TheoryCore-level Binding EnergyElectronic Structure DeterminationMean Absolute Error
calculations based on an optimized hybrid functional starting point, and a Hedin shift in the Green's function. While all methods reproduce the experimental relative binding energies well, the eigenvalue self-consistent schemes and the Hedin shift yield with mean absolute errors <0.2 eV the best results.
90
Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations
Natural Sciences, Chemistry, Physics +13
Self-Consistent Equations Including Exchange and Correlation Effects
W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text