Hybrid density functionals - the next generation - Prof Dr Hilke Bahmann in "Nachrichten aus der Chemie"
The introduction of hybrid density functionals marks the breakthrough of Kohn-Sham density functional theory (DFT) for the calculation of molecular structures as well as thermochemical, kinetic and spectroscopic properties of molecules. Hybrid functionals combine approximations to the exchange and correlation interaction with the exact exchange energy from the Hartree-Fock method. Many physicochemical properties are almost linearly dependent on the amount of exact exchange and functionals with more exact exchange are typically better suited for main group molecules than for transition metal complexes. DFT provides less accurate results for the description of the electron structure at interfaces or in donor-acceptor systems than for their individual components. In the search for a universal exchange-correlation functional, mathematically more flexible approaches for hybrid functionals are proving to be promising. In the trend report Theoretical Chemistry in the journal "Nachrichten der Chemie", Prof Dr Hilke Bahmann discusses local hybrid functionals and hybrid functionals with local range separation.
