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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…
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…
Must Kohn-Sham Oscillator Strengths be Accurate at Threshold?
Zeng-hui Yang, Meta van Faassen, Kieron Burke
The exact ground-state Kohn-Sham(KS) potential for the helium atom is known from accurate wavefunction calculations of the ground-state density. The threshold for photoabsorption f…
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…
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…
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…