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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…
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.…
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.…