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Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentioned above. In… (More)

- Michael Friedrich, Arthur Riefer, Simone Sanna, W G Schmidt, Arno Schindlmayr
- Journal of physics. Condensed matter : an…
- 2015

The vibrational properties of stoichiometric LiNbO3 are analyzed within density-functional perturbation theory in order to obtain the complete phonon dispersion of the material. The phonon density of states of the ferroelectric (paraelectric) phase shows two (one) distinct band gaps separating the high-frequency (∼800 cm(-1)) optical branches from the… (More)

- Arno Schindlmayr
- 2002

The good performance of the GW approximation for band-structure calculations in solids was long taken as a sign that the sum of self-energy diagrams is converged and that all omitted terms are small. However, with modern computational resources it has now become possible to evaluate self-consistency and vertex corrections explicitly, and the numerical… (More)

- Silvana Botti, Arno Schindlmayr, +7 authors A Rubio
- 2012

It is demonstrated that the bootstrap kernel [1] for finite values of q crucially depends upon the matrix character of the kernel and gives results of the same good quality as in the q→ 0 limit. The bootstrap kernel is further used to study the electron loss as well as the dielectric tensor for Si, LiF and Ar for various values of q. The results show that… (More)

- P. Kratzer, C. G. Morgan, +4 authors T. Zywietz
- 1999

- Christoph Friedrich, Ersoy Saşıoğlu, Mathias Müller, Arno Schindlmayr, Stefan Blügel
- Topics in current chemistry
- 2014

Collective spin excitations form a fundamental class of excitations in magnetic materials. As their energy reaches down to only a few meV, they are present at all temperatures and substantially influence the properties of magnetic systems. To study the spin excitations in solids from first principles, we have developed a computational scheme based on… (More)

- Christoph Friedrich, Markus Betzinger, Martin Schlipf, Stefan Blügel, Arno Schindlmayr
- Journal of physics. Condensed matter : an…
- 2012

We present recent advances in numerical implementations of hybrid functionals and the GW approximation within the full-potential linearized augmented-plane-wave (FLAPW) method. The former is an approximation for the exchange–correlation contribution to the total energy functional in density-functional theory, and the latter is an approximation for the… (More)

- A. Riefer, Martin Rohrmüller, +9 authors Wolf Gero Schmidt
- High Performance Computing in Science and…
- 2013

- A Riefer, N Weber, +5 authors W G Schmidt
- Journal of physics. Condensed matter : an…
- 2017

The electronic band structures of hexagonal ZnO and cubic ZnS, ZnSe, and ZnTe compounds are determined within hybrid-density-functional theory and quasiparticle calculations. It is found that the band-edge energies calculated on the [Formula: see text] (Zn chalcogenides) or GW (ZnO) level of theory agree well with experiment, while fully self-consistent… (More)

- Christoph Freysoldt, Philipp Eggert, Patrick Rinke, Arno Schindlmayr, R. W. Godby, Matthias Scheffler
- Computer Physics Communications
- 2007

Excited-state calculations, notably for quasiparticle band structures, are nowadays routinely performed within the GW approximation for the electronic self-energy. Nevertheless, certain numerical approximations and simplifications are still employed in practice to make the computations feasible. An important aspect for periodic systems is the proper… (More)