Berlin 2015 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 39: Methods in Computational Materials Modelling V: Kinetics and Beyond DFT
MM 39.7: Talk
Wednesday, March 18, 2015, 17:30–17:45, H 0106
Comparison between exact and semilocal exchange potentials: An all-electron study for solids — •Fabien Tran1, Markus Betzinger2, Peter Blaha1, and Stefan Blügel2 — 1Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria — 2Peter-Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, D-52425 Jülich, Germany
The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials in selected solids (C, Si, BN, MgO, Cu2O, and NiO). This is done in the framework of the linearized augmented plane-wave method, which allows for a very accurate all-electron solution of electronic structure problems in solids. In order to assess the ability of the semilocal potentials to approximate the EXX-OEP, we considered the EXX total energy, electronic structure, electric-field gradient, and magnetic moment. An attempt to parameterize a semilocal exchange potential is also reported.