3 papers
cond-mat.mtrl-sci2008★ 33 cited
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…
cond-mat.mtrl-sci2007★ 54 cited
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…
cond-mat.mtrl-sci2007★ 75 cited
Electrical response of molecular systems: the power of self-interaction corrected Kohn-Sham theory
T. Körzdörfer, M. Mundt, S. Kümmel
The accurate prediction of electronic response properties of extended molecular systems has been a challenge for conventional, explicit density functionals. We demonstrate that a s…