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physics.chem-ph2026
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…
physics.chem-ph2026
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…