%0 Journal Article
%A Tran, Fabien
%A Blaha, Peter
%A Betzinger, Markus
%A Blügel, Stefan
%T Comparison between exact and semilocal exchange potentials: An all-electron study for solids
%J Physical review / B
%V 91
%N 16
%@ 1098-0121
%C College Park, Md.
%I APS
%M FZJ-2015-02712
%P 165121
%D 2015
%X 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 parametrize a semilocal exchange potential is also reported.
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000353031700004
%R 10.1103/PhysRevB.91.165121
%U https://juser.fz-juelich.de/record/189571