27 citations · 45 across the 6 of their papers we have counts for
6 papers
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…
Gradient expansions for the large-coupling strength limit of the Møller-Plesset adiabatic connection
Timothy J. Daas, Derk P. Kooi, Arthur J. A. F. Grooteman +2
The adiabatic connection that has as weak-interaction expansion the Møller-Plesset perturbation series has been recently shown to have a large coupling-strength expansion in terms…
Variations of the Hartree-Fock fractional-spin error for one electron
Hugh G. A. Burton, Clotilde Marut, Timothy J. Daas +2
Fractional-spin errors are inherent in all current approximate density functionals, including Hartree-Fock theory, and their origin has been related to strong static correlation ef…
Noncovalent interactions from models for the Møller-Plesset adiabatic connection
Timothy J. Daas, Eduardo Fabiano, Fabio Della Sala +2
Given the omnipresence of non-covalent interactions (NCIs), their accurate simulations are of crucial importance across various scientific disciplines. Here we construct accurate m…
Large coupling-strength expansion of the Møller-Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms
Timothy J. Daas, Juri Grossi, Stefan Vuckovic +5
We study in detail the first three leading terms of the large coupling-strength limit of the adiabatic connection that has as weak-interaction expansion the Møller-Plesset perturba…
Investigation of the exchange-correlation potential of functionals based on the adiabatic connection interpolation
E. Fabiano, S. Śmiga, S. Giarrusso +4
We have studied the correlation potentials produced by various adiabatic connection models (ACM) for several atoms and molecules. The results have been compared to accurate referen…