TY  - JOUR
AU  - Tran, Fabien
AU  - Blaha, Peter
AU  - Betzinger, Markus
AU  - Blügel, Stefan
TI  - Comparison between exact and semilocal exchange potentials: An all-electron study for solids
JO  - Physical review / B
VL  - 91
IS  - 16
SN  - 1098-0121
CY  - College Park, Md.
PB  - APS
M1  - FZJ-2015-02712
SP  - 165121
PY  - 2015
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000353031700004
DO  - DOI:10.1103/PhysRevB.91.165121
UR  - https://juser.fz-juelich.de/record/189571
ER  -