178 citations · 407 across the 6 of their papers we have counts for
6 papers
Piecewise linearity in the approximation for accurate quasiparticle energy predictions
Matthias Dauth, Fabio Caruso, Stephan Kümmel +1
We identify the deviation from the straight line error (DSLE) -- i.e., the spurious non-linearity of the total energy as a function of fractional particle number -- as the main sou…
Coordination-driven magnetic-to-nonmagnetic transition in manganese doped silicon clusters
V. Zamudio-Bayer, L. Leppert, K. Hirsch +10
The interaction of a single manganese impurity with silicon is analyzed in a combined experimental and theoretical study of the electronic, magnetic, and structural properties of m…
Nonempirical Density Functionals Investigated for Jellium: Spin-Polarized Surfaces, Spherical Clusters, and Bulk Linear Response
Jianmin Tao, John P. Perdew, Luis Miguel Almeida +2
Earlier tests show that the Tao-Perdew-Staroverov-Scuseria (TPSS) nonempirical meta-generalized gradient approximation (meta-GGA) for the exchange-correlation energy yields more ac…
Photoelectron spectra of anionic sodium clusters from time-dependent density-functional theory in real-time
Michael Mundt, Stephan Kümmel
We calculate the excitation energies of small neutral sodium clusters in the framework of time-dependent density-functional theory. In the presented calculations, we extract these…
Violation of the `Zero-Force Theorem' in the time-dependent Krieger-Li-Iafrate approximation
Michael Mundt, Stephan Kümmel, Robert van Leeuwen +1
We demonstrate that the time-dependent Krieger-Li-Iafrate approximation in combination with the exchange-only functional violates the `Zero-Force Theorem'. By analyzing the time-de…
Optimized Effective Potential made simple: Orbital functionals, orbital shifts, and the exact Kohn-Sham exchange potential
Stephan Kümmel, John P. Perdew
The optimized effective potential (OEP) is the exact Kohn-Sham potential for explicitly orbital-dependent energy functionals, e.g., the exact exchange energy. We give a proof for t…