12k citations · 33.8k across the 125 of their papers we have counts for
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Orbital-free functional with sub-milliHartree errors for slabs
Pavel Okun, Antonio C. Cancio, Kieron Burke
Using principles of asymptotic analysis, we derive the exact leading corrections to the Thomas-Fermi kinetic energy approximation for Kohn-Sham electrons for slabs. This asymptotic…
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…
Explicit corrections to the gradient expansion for the kinetic energy in one dimension
Kieron Burke
A mathematical framework is constructed for the sum of the lowest N eigenvalues of a potential. Exactness is illustrated on several model systems (harmonic oscillator, particle in…
Fitting a round peg into a round hole: asympotically correcting the generalized gradient approximation for correlation
Antonio Cancio, Guo P. Chen, Brandon T. Krull +1
We revisit the two derivations of the PBE correlation functional: The real-space cut-off of the exchange-correlation hole and the imposition of exact conditions. These differ in th…
Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
John P. Perdew, Weitao Yang, Kieron Burke +11
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. But the gap in the band-structure of t…
Locality of correlation in density functional theory
Kieron Burke, Antonio Cancio, Tim Gould +1
The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi approximation in the non-relativistic semiclassical (or large-) limit for all matter, i.e,…
Atomic correlation energies and the generalized gradient approximation
Kieron Burke, Antonio Cancio, Tim Gould +1
Careful extrapolation of atomic correlation energies suggests that tends to as tends to infinity, where is the atomic number, is known, and …
Guaranteed convergence of the Kohn-Sham equations
Lucas O. Wagner, E. M. Stoudenmire, Kieron Burke +1
A sufficiently damped iteration of the Kohn-Sham equations with the exact functional is proven to always converge to the true ground-state density, regardless of the initial densit…
Reference electronic structure calculations in one dimension
Lucas O. Wagner, E. M. Stoudenmire, Kieron Burke +1
Large strongly correlated systems provide a challenge to modern electronic structure methods, because standard density functionals usually fail and traditional quantum chemical app…
Ionization potentials in the limit of large atomic number
Lucian A. Constantin, John C. Snyder, John P. Perdew +1
By extrapolating the energies of non-relativistic atoms and their ions with up to 3000 electrons within Kohn-Sham density functional theory, we find that the ionization potential r…
On the density-potential mapping in time-dependent density functional theory
Neepa T. Maitra, Tchavdar N. Todorov, Chris Woodward +1
The key questions of uniqueness and existence in time-dependent density functional theory are usually formulated only for potentials and densities that are analytic in time. Simple…
Non-empirical 'derivation' of B88 exchange functional
Peter Elliott, Kieron Burke
The B88 exchange energy density functional (created by Becke in 1988) is a crucial part of the most popular density functional in use today, B3LYP. B88 contains one empirical param…
Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew, Adrienn Ruzsinszky, Gabor I. Csonka +5
Successful modern generalized gradient approximations (GGA's) are biased toward atomic energies. Restoration of the first-principles gradient expansion for exchange over a wide ran…
Comment on ``Analysis of Floquet formulation of time-dependent density-functional theory'' [Chem. Phys. Lett. {\bf 433} (2006), 204]
Neepa T. Maitra, Kieron Burke
We discuss the relationship between modern time-dependent density functional theory and earlier time-periodic versions, and why the criticisms in a recent paper (Chem. Phys. Lett.…
Time-dependent Density Functional calculation of e-H scattering
Meta van Faassen, Adam Wasserman, Eberhard Engel +2
Phase shifts for single-channel elastic electron-atom scattering are derived from time-dependent density functional theory. The H ion is placed in a spherical box, its discrete…
Excited states from time-dependent density functional theory
Peter Elliott, Kieron Burke, Filipp Furche
Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies.…
The quantum defect: the true measure of time-dependent density-functional results for atoms
Meta van Faassen, Kieron Burke
Quantum defect theory is applied to (time-dependent) density-functional calculations of Rydberg series for closed shell atoms: He, Be, and Ne. The performance and behavior of such…
Measuring the kernel of time-dependent density functional theory with X-ray absorption spectroscopy of 3d transition metals
A. Scherz, E. K. U. Gross, H. Appel +4
The 2p-3d core hole interaction in the L2,3 absorption spectra of the 3d transition metals is treated within time-dependent density functional theory (TDDFT). A simple three-level…
Double-Pole Approximation in Time-Dependent Density Functional Theory
H. Appel, E. K. U. Gross, K. Burke
A simple approximate solution to the linear response equations of time-dependent density functional theory (TDDFT) is given. This extends the single-pole approximation (SPA) to two…
Coordinate scaling in time-dependent current density functional theory
Maxime Dion, Kieron Burke
The coupling constant dependence is derived in time-dependent {\em current} density functional theory. The scaling relation can be used to check approximate functionals and in conj…
Density functional theory of dissipative systems
Kieron Burke, Roberto Car, Ralph Gebauer
Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. F…
Current-Density Functional Theory of the Response of Solids
Neepa T. Maitra, Ivo Souza, Kieron Burke
The response of an extended periodic system to a homogeneous field (of wave-vector ) cannot be obtained from a time-dependent density functional theory (TDDFT) calculati…
Scaling the spin densities separately in density functional theory
R. J. Magyar, T. K. Whittingham, K. Burke
Coordinate scaling of each spin density separately is considered in spin density functional theory. A virial theorem relates the spin-scaled correlation energy to the spin-scaled c…
Initial-state dependence in time-dependent density functional theory
Neepa T. Maitra, Kieron Burke
Time-dependent density functionals in principle depend on the initial state of the system, but this is ignored in functional approximations presently in use. For one electron it is…