62 citations · 348 across the 9 of their papers we have counts for
9 papers
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…
Renormalization of effective interactions in a negative charge-transfer insulator
Priyanka Seth, Oleg E. Peil, Leonid Pourovskii +6
We compute from first principles the effective interaction parameters appropriate for a low-energy description of the rare-earth nickelate LuNiO involving the partially occup…
Approximations to the exact exchange potential: KLI versus semilocal
Fabien Tran, Peter Blaha, Markus Betzinger +1
In the search for an accurate and computationally efficient approximation to the exact exchange potential of Kohn-Sham density functional theory, we recently compared various semil…
Comparison between exact and semilocal exchange potentials: An all-electron study for solids
Fabien Tran, Markus Betzinger, Peter Blaha +1
The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials…
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…