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MM: Fachverband Metall- und Materialphysik

MM 39: Methods in Computational Materials Modelling V: Kinetics and Beyond DFT

MM 39.7: Vortrag

Mittwoch, 18. März 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.