62 citations · 348 across the 9 of their papers we have counts for
6 papers · 1 filter
Phonons from Density-Functional Perturbation Theory using the All-Electron Full-Potential Linearized Augmented Plane-Wave Method FLEUR
Christian-Roman Gerhorst, Alexander Neukirchen, Daniel A. Klüppelberg +5
Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-a…
Elimination of the linearization error and improved basis-set convergence within the FLAPW method
Gregor Michalicek, Markus Betzinger, Christoph Friedrich +1
We analyze in detail the error that arises from the linearization in linearized augmented-plane-wave (LAPW) basis functions around predetermined energies and show that it can…
Precise response functions in all-electron methods: Application to the optimized-effective-potential approach
Markus Betzinger, Christoph Friedrich, Andreas Görling +1
The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publica…
The HSE hybrid functional within the FLAPW method and its application to GdN
Martin Schlipf, Markus Betzinger, Christoph Friedrich +2
We present an implementation of the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional within the full-potential linearized augmented-plane-wave (FLAPW) method. Pivotal to the HSE fun…
Local exact exchange potentials within the all-electron FLAPW method and a comparison with pseudopotential results
Markus Betzinger, Christoph Friedrich, Stefan Blügel +1
We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane…
Hybrid functionals within the all-electron FLAPW method: implementation and applications of PBE0
Markus Betzinger, Christoph Friedrich, Stefan Blügel
We present an efficient implementation of the PBE0 hybrid functional within the full-potential linearized augmented-plane-wave (FLAPW) method. The Hartree-Fock exchange term, which…