172 citations · 695 across the 17 of their papers we have counts for
5 papers · 1 filter
r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
Sebastian Ehlert, Uwe Huniar, Jinliang Ning +5
We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 0…
Accurate and numerically efficient rSCAN meta-generalized gradient approximation
James W. Furness, Aaron D. Kaplan, Jinliang Ning +2
The recently proposed rSCAN functional [J. Chem. Phys. 150, 161101 (2019)] is a regularized form of the SCAN functional [Phys. Rev. Lett. 115, 036402 (2015)] that improves SCAN's n…
Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory
Aaron D. Kaplan, Biswajit Santra, Puskar Bhattarai +8
Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system.…
Classical turning surfaces in solids: When do they occur, and what do they mean?
Aaron D. Kaplan, Stewart J. Clark, Kieron Burke +1
Classical turning surfaces of Kohn-Sham potentials, separating classically-allowed regions (CARs) from classically-forbidden regions (CFRs), provide a useful and rigorous approach…
Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories
John P. Perdew, Adrienn Ruzsinszky, Jianwei Sun +2
Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in approximate density functional theory as symmetry-broken spin-densities or total densities,…