441 citations · 2.6k across the 77 of their papers we have counts for
7 papers · 1 filter
Large-Z atoms in the strong-interaction limit of DFT: Implications for gradient expansions and for the Lieb-Oxford bound
Kimberly J. Daas, Derk P. Kooi, Tarik Benyahia +2
We study numerically the strong-interaction limit of the exchange-correlation functional for neutral atoms and for Bohr atoms as the number of electrons increases. Using a compact…
Real space Mott-Anderson electron localization with long-range interactions: exact and approximate descriptions
Antoine Marie, Derk P. Kooi, Juri Grossi +4
Real materials always contain, to some extent, randomness in the form of defects or irregularities. It is known since the seminal work of Anderson that randomness can drive a metal…
Electronic excited states in extreme limits via ensemble density functionals
Tim Gould, Derk P. Kooi, Paola Gori-Giorgi +1
Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculation…
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 Lieb-Oxford bound and the optimal transport limit of DFT
Michael Seidl, Tarik Benyahia, Derk P. Kooi +1
We review and illustrate with several examples the connection between the search for lower bounds for the optimal constant in the Lieb-Oxford inequality and the optimal transport l…
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…