Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

摘要: Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals Kohn-Sham theory are constructed which interpolate between extreme limits electron-electron interaction strength. The first limit is non-interacting one, where there only exchange. second strong correlated characterized as minimum repulsion energy. energy in strong-correlation approximated through a model for hole that referred to nonlocal-radius [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using strong-correlated extremes, various interpolation schemes presented yield new approximations thus Some them rely empiricism while others do not. Several proposed exact one-electron systems local semi-local often fail badly. Other generalize existing global hybrids by using fraction replace an equal approximation limit. performance evaluated molecular atomization energies, total atomic ionization potentials.