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Vertical ionization energies from inverse generalized Kohn-Sham calculations at fixed electron density
Vishal Subramanian, Bikash Kanungo, John P. Perdew +2
The exact Kohn--Sham (KS) system must have its highest occupied orbital energy equal to the negative of the lowest vertical ionization energy (VIE). No comparable theorem connects…
Is there a density-gradient expansion for the electronic exchange energy?
John P. Perdew, Timo Lebeda, Rohan Maniar +3
An old but recurring question in ground-state density functional theory, relevant to the construction of density functional approximations, is the existence of a second-order gradi…
Balanced and broadly-normed meta-generalized gradient approximation
Yanyong Wang, Chandra Shahi, John P. Perdew +1
Conventional semi-local density functional approximations for the exchange-correlation energy systematically underestimate fundamental band gaps. Advanced meta-generalized gradient…