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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…
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…
Self-interaction errors in density functional calculations of electronic transport
C. Toher, A. Filippetti, S. Sanvito +1
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calc…
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…
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…
Zero-bias molecular electronics: Exchange-correlation corrections to Landauer's formula
Kieron Burke, Max Koentopp, Ferdinand Evers
Standard first principles calculations of transport through single molecules miss exchange-correlation corrections to the Landauer formula. From Kubo response theory, both the Land…