Publication record · 18.cifr/1996.perdew.pbe-gga
18.cifr/1996.perdew.pbe-ggaGeneralized gradient approximations (GGA's) for the exchange-correlation energy improve upon the local spin density (LSD) approximation by taking into account the gradient of the density. We construct a simple GGA, which satisfies the most important known exact constraints, for the exchange-correlation energy. Unlike previous GGA's, this functional is constructed to satisfy as many conditions as possible without empirical parameters.
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Meta-GGA functionals (TPSS, SCAN) that add kinetic energy density form the natural next step on Jacob's Ladder. PBE underbinds dispersion interactions, motivating DFT-D corrections and range-separated hybrids. Strongly correlated and open-shell transition-metal systems remain outside PBE's reliable scope.