Abstract
In this chapter current trends in the development of exchange–correlation functionals within Kohn–Sham density functional theory are reviewed. The issue of strong correlation and the need for more flexible hybrid schemes are addressed in particular. Concerning the latter, the recent progress following two different strategies is discussed: local hybridization and local range-separation. To treat effects due to strong electron correlation in molecules, an emerging type of nonlocal exchange–correlation functionals is described. It is derived from fundamental concepts in DFT, such as the adiabatic connection and exchange–correlation hole models and involves the introduction of the spherically averaged charge density as a new basic ingredient to exchange–correlation functionals.
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