172 citations · 695 across the 17 of their papers we have counts for
17 papers
Revealing quasi-excitations in the low-density homogeneous electron gas with model exchange-correlation kernels
Aaron D. Kaplan, Adrienn Ruzsinszky
Time-dependent density functional theory (TDDFT) within the linear response regime provides a solid mathematical framework to capture excitations. The accuracy of the theory, howev…
QMC-consistent static spin and density local field factors for the uniform electron gas
Aaron D. Kaplan, Carl A. Kukkonen
Analytic mathematical models for the static spin () and density () local field factors for the uniform electron gas (UEG) as functions of wavevector and density are prese…
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…
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…
Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals
James W. Furness, Aaron D. Kaplan, Jinliang Ning +2
The SCAN meta-GGA exchange-correlation functional [Phys. Rev. Lett. 115, 036402 (2015)] is constructed as a chemical environment-determined interpolation between two separate energ…
First-principles wavevector- and frequency-dependent exchange-correlation kernel for jellium at all densities
Aaron D. Kaplan, Niraj K. Nepal, Adrienn Ruzsinszky +2
We propose a spatially and temporally nonlocal exchange-correlation (xc) kernel for the spin-unpolarized fluid phase of ground-state jellium, for use in time-dependent density func…
Progress towards understanding ultranonlocality through the wavevector and frequency dependence of approximate exchange-correlation kernels
Niraj K. Nepal, Aaron D. Kaplan, J. M. Pitarke +1
In the framework of time-dependent density functional theory (TDDFT), the exact exchange-correlation (xc) kernel determines the ground-state energy, excited-state 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…
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,…