633 citations · 906 across the 13 of their papers we have counts for
3 papers · 1 filter
Towards efficient orbital-dependent density functionals for weak and strong correlation
Igor Ying Zhang, Patrick Rinke, John P. Perdew +1
We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently develop…
Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
John P. Perdew, Weitao Yang, Kieron Burke +11
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. But the gap in the band-structure of t…
Wave-function inspired density functional applied to the H/H challenge
Igor Ying Zhang, Patrick Rinke, Matthias Scheffler
We start from the Bethe-Goldstone equation (BGE) to derive a simple orbital-dependent correlation functional -- BGE2 -- which terminates the BGE expansion at the second-order, but…