Fabien Tran and Peter Blaha

Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria

Markus Betzinger and Stefan Bl¨ugel

Peter-Gr¨unberg Institut and Institute for Advanced Simulation, Forschungszentrum J¨ulich and JARA, D-52425 J¨ulich, Germany


Abstract

The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of 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.

https://arxiv.org/pdf/1501.07105.pdf