42 citations · 274 across the 18 of their papers we have counts for
19 papers · 1 filter
Regularized and Opposite spin-scaled functionals from Møller-Plesset adiabatic connection -- higher accuracy at lower cost
Kimberly J. Daas, Derk P. Kooi, Nina C. Peters +4
Non-covalent interactions (NCIs) play a crucial role in biology, chemistry, material science, and everything in between. To improve pure quantum-chemical simulations of NCIs, we pr…
Extending density functional theory with near chemical accuracy beyond pure water
Suhwan Song, Stefan Vuckovic, Youngsam Kim +3
Density functional simulations of condensed phase water are typically inaccurate, due to the inaccuracies of approximate functionals. A recent breakthrough showed that the SCAN app…
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…
Improving results by improving densities: Density-corrected density functional theory
Eunji Sim, Suhwan Song, Stefan Vuckovic +1
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based metho…
Density-corrected DFT explained: Questions and answers
Suhwan Song, Stefan Vuckovic, Eunji Sim +1
HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has long been used in testing density functional approximations. Density-corrected DFT…
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…