6 papers
Local and global interpolations along the adiabatic connection of DFT: A study at different correlation regimes
Derk P. Kooi, Paola Gori-Giorgi
Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not bias…
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…
London dispersion forces without density distortion: a path to first principles inclusion in density functional theory
Derk P. Kooi, Paola Gori-Giorgi
We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of…
Dispersion without many-body density distortion: Assessment on atoms and small molecules
Derk P. Kooi, Timo Weckman, Paola Gori-Giorgi
We have implemented and tested the method we have recently proposed [J. Phys. Chem. Lett. 10, 1537 (2019)] to treat dispersion interactions, which is derived from a supramolecular…
A variational approach to London dispersion interactions without density distortion
Derk P. Kooi, Paola Gori-Giorgi
We introduce a class of variational wavefunctions that capture the long-range interaction between neutral systems (atoms and molecules) without changing the diagonal of the density…
Fermionic statistics in the strongly correlated limit of Density Functional Theory
Juri Grossi, Derk P. Kooi, Klaas J. H. Giesbertz +4
Exact pieces of information on the adiabatic connection integrand , which allows to evaluate the exchange-correlation energy of Kohn-Sham density functional theory, can be…