Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy

We briefly present some of the most modern and outstanding non-conventional density-functional theory (DFT) methods, which have largely broadened the field of applications with respect to more traditional calculations. The results of these ongoing efforts reveal that a DFT-inspired solution always exists even for pathological cases. Among the set of emerging methods, we specifically mention FT-DFT, OO-DFT, RSX-DFT, MC-PDFT, and FLOSIC-DFT, complementing the last generation of existing density functionals, such as local hybrid and double-hybrid expressions.This research was funded by “Generalitat Valenciana”, grant number AICO/2018/175, and by “Ministerio de Ciencia, Innovación y Universidades", project FIS2015-64222-C2-2-P