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Density Functionals based on the mathematical structure of the strong-interaction limit of DFT
Stefan Vuckovic, Augusto Gerolin, Timothy J. Daas +3
While in principle exact, Kohn-Sham density functional theory -- the workhorse of computational chemistry -- must rely on approximations for the exchange-correlation functional. De…
The strong-interaction limit of density functional theory
Gero Friesecke, Augusto Gerolin, Paola Gori-Giorgi
This is a comprehensive review of the strong-interaction limit of density functional theory. It covers the derivation of the limiting strictly correlated electrons (SCE) functional…
Kinetic correlation functionals from the entropic regularisation of the strictly-correlated electrons problem
Augusto Gerolin, Juri Grossi, Paola Gori-Giorgi
We investigate whether the entropic regularisation of the strictly-correlated-electrons problem can be used to build approximations for the kinetic correlation energy functional at…