172 citations · 695 across the 17 of their papers we have counts for
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Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer
John P. Perdew, Shah Tanvir ur Rahman Chowdhury, Chandra Shahi +3
The SCAN (strongly constrained and appropriately normed) meta-generalized gradient approximation (meta-GGA), which satisfies all 17 exact constraints that a meta-GGA can satisfy, a…
Testing the rSCAN density functional for the thermodynamic stability of solids with and without a van der Waals correction
Manish Kothakonda, Aaron D. Kaplan, Eric B. Isaacs +6
A central aim of materials discovery is an accurate and numerically reliable description of thermodynamic properties, such as the enthalpies of formation and decomposition. The r$^…
Predictive Power of the Exact Constraints and Appropriate Norms in Density Functional Theory
Aaron D. Kaplan, Mel Levy, John P. Perdew
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static exter…
Understanding density driven errors for reaction barrier heights
Aaron D. Kaplan, Chandra Shahi, Pradeep Bhetwal +2
Delocalization errors, such as charge-transfer and some self-interaction errors, plague computationally-efficient and otherwise-accurate density functional approximations (DFAs). E…
Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: rSCAN+rVV10
Jinliang Ning, Manish Kothakonda, James W. Furness +5
SCAN+rVV10 has been demonstrated to be a versatile van der Waals (vdW) density functional that delivers good predictions of both energetic and structural properties for many types…
Laplacian-level meta-generalized gradient approximation for solid and liquid metals
Aaron D. Kaplan, John P. Perdew
We derive and motivate a Laplacian-level, orbital-free meta-generalized-gradient approximation (LL-MGGA) for the exchange-correlation energy, targeting accurate ground-state proper…