Regensburg 2016 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 88: Frontiers of Electronic Structure Theory: Focus on Topology and Transport V

O 88.3: Vortrag

Donnerstag, 10. März 2016, 15:30–15:45, H24

Cohesive properties from all-electron RPA total energies — •Markus Betzinger¹, Christoph Friedrich¹, Andreas Görling², and Stefan Blügel¹ — ¹Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, Germany — ²Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Germany

We present an all-electron implementation of the RPA total energy within the full-potential linearized augmented plane-wave (FLAPW) method. An incomplete basis-set correction (IBC) [1] is employed to improve the convergence of the total energy with respect to the basis-set and the number of unoccupied states. To some extent the IBC incorporates an infinite number of bands and enables a virtually exact treatment of the core electrons.
We demonstrate that the core electrons give rise to a sizeable contribution to the RPA total energy. Their individual contribution is comparable to that of the valence electrons. All-electron RPA lattice constants and bulk moduli are shown for a set of prototype materials and compared to experimental results. An excellent agreement with experiment is observed.
M. Betzinger et al., Phys. Rev. B (accepted, 2015); 88, 075130 (2013); 85, 245124 (2012).