172 citations · 695 across the 17 of their papers we have counts for
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Unconventional Error Cancellation Explains the Success of Hartree-Fock Density Functional Theory for Barrier Heights
Bikash Kanungo, Aaron D. Kaplan, Chandra Shahi +2
Energy barriers, which control the rates of chemical reactions, are seriously underestimated by computationally-efficient semi-local approximations for the exchange-correlation ene…
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…
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…
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…
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.…