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Potential functionals versus density functionals
Attila Cangi, E. K. U. Gross, Kieron Burke
Potential functional approximations are an intriguing alternative to density functional approximations. The potential functional that is dual to the Lieb density functional is defi…
Avoiding Unbound Anions in Density Functional Calculations
Min-Cheol Kim, Eunji Sim, Kieron Burke
Converged approximate density functional calculations usually do not bind anions, due to large self-interaction error. But Hartree-Fock calculations have no such prob- lem, produci…
The Role of Exact Conditions in TDDFT
Lucas O. Wagner, Kieron Burke
This chapter is devoted to exact conditions in time-dependent density functional theory. Many conditions have been derived for the exact ground-state density functional, and severa…
Electronic structure via potential functional approximations
Attila Cangi, Donghyung Lee, Peter Elliott +2
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-…
Leading corrections to local approximations
Attila Cangi, Donghyung Lee, Peter Elliott +1
For the kinetic energy of 1d model finite systems the leading corrections to local approximations as a functional of the potential are derived using semiclassical methods. The corr…
Adiabatic Connection for Strictly-Correlated Electrons
Zhenfei Liu, Kieron Burke
Modern density functional theory (DFT) calculations employ the Kohn-Sham (KS) system of non-interacting electrons as a reference, with all complications buried in the exchange-corr…
Potential Scaling in Density Functional Theory
Peter Elliott, Kieron Burke
Density scaling has a rich history in density functional theory, providing exact conditions for use in the construction of ever more accurate approximations to the unknown exchange…
Adiabatic Connection in the Low-Density Limit
Zhenfei Liu, Kieron Burke
In density functional theory (DFT), the exchange-correlation functional can be exactly expressed by the adiabatic connection integral. It has been noticed that as lambda goes to in…
Partition Density Functional Theory
Peter Elliott, Kieron Burke, Morrel H. Cohen +1
Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global p…
Charge Transfer in Partition Theory
Morrel H. Cohen, Adam Wasserman, Roberto Car +1
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that…
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…
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…
A new challenge for time-dependent density-functional theory
Meta van Faassen, Kieron Burke
Time-dependent density functional theory is thought to work well for the test cases of He and Be atoms. We perform a quantum defect analysis of the s, p, and d Rydberg states of Be…
Rydberg transition frequencies from the Local Density Approximation
Adam Wasserman, Kieron Burke
A method is given that extracts accurate Rydberg excitations from LDA density functional calculations, despite the short-ranged potential. For the case of He and Ne, the asymptotic…
Continuum states from time-dependent density functional theory
Adam Wasserman, Neepa T. Maitra, Kieron Burke
Linear response time-dependent density functional theory is used to study low-lying electronic continuum states of targets that can bind an extra electron. Exact formulas to extrac…
Describing static correlation in bond dissociation by Kohn-Sham density functional theory
M. Fuchs, Y. -M. Niquet, X. Gonze +1
We show that density functional theory within the RPA (random phase approximation for the exchange-correlation energy) provides a correct description of bond dissociation in H…
Time-dependent density functional theory: Past, present, and future
Kieron Burke, Jan Werschnik, E. K. U. Gross
Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies.…