28 citations · 28 across the 3 of their papers we have counts for
5 papers
Quantifying and understanding errors in molecular geometries
Stefan Vuckovic, Kieron Burke
Electronic structure calculations are ubiquitous in most branches of chemistry, but all have errors in both energies and equilibrium geometries. Quantifying errors in possibly doze…
MAP: an MP2 accuracy predictor for weak interactions from adiabatic connection theory
Stefan Vuckovic, Eduardo Fabiano, Paola Gori-Giorgi +1
Second order Møller-Plesset perturbation theory (MP2) approximates the exact Hartree-Fock (HF) adiabatic connection (AC) curve by a straight line. Thus by using the deviation of th…
Density functional analysis: The theory of density-corrected DFT
Stefan Vuckovic, Suhwan Song, John Kozlowski +2
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper prov…
Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT
Stefan Vuckovic, Mel Levy, Paola Gori-Giorgi
The augmented potential introduced by Levy and Zahariev [Phys. Rev. Lett. 113, 113002 (2014)] is shifted with respect to the standard exchange-correlation potential of Kohn-Sham de…
Simple fully non-local density functionals for the electronic repulsion energy
Stefan Vuckovic, Paola Gori-Giorgi
From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic…