12k citations · 33.8k across the 125 of their papers we have counts for
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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 "Critique of the foundations of time-dependent density functional theory" [Phys. Rev.A. 75, 022513 (2007)]
Neepa T. Maitra, Kieron Burke, Robert van Leeuwen
A recent paper (Phys. Rev A. 75, 022513 (2007), arXiv:cond-mat/0602020) challenges exact time-dependent density functional theory (TDDFT) on several grounds. We explain why these c…
Polarizability of molecular chains: does one need exact exchange?
C. D. Pemmaraju, S. Sanvito, K. Burke
Standard density functional approximations greatly over-estimate the static polarizability of longchain polymers, but Hartree-Fock or exact exchange calculations do not. Simple sel…
Generalized gradient approximation for solids and their surfaces
John P. Perdew, Adrienn Ruzsinszky, Gabor I. Csonka +5
Successful modern generalized gradient approximations (GGA) are biased toward atomic energies. Restoration of the first-principles gradient expansion for the exchange energy over a…
Partition theory: A very simple illustration
Morrel H. Cohen, Adam Wasserman, Kieron Burke
We illustrate the main features of a recently proposed method based on ensemble density functional theory to divide rigorously a complex molecular system into its parts [M.H. Cohen…
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.…
Density functional calculations of nanoscale conductance
Max Koentopp, Connie Chang, Kieron Burke +1
Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can…