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@ARTICLE{Tran:189571,
author = {Tran, Fabien and Blaha, Peter and Betzinger, Markus and
Blügel, Stefan},
title = {{C}omparison between exact and semilocal exchange
potentials: {A}n all-electron study for solids},
journal = {Physical review / B},
volume = {91},
number = {16},
issn = {1098-0121},
address = {College Park, Md.},
publisher = {APS},
reportid = {FZJ-2015-02712},
pages = {165121},
year = {2015},
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
parametrize a semilocal exchange potential is also
reported.},
cin = {IAS-1 / PGI-1 / JARA-FIT},
ddc = {530},
cid = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
$I:(DE-82)080009_20140620$},
pnm = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
Controlling Configuration-Based Phenomena (POF3-143)},
pid = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143},
typ = {PUB:(DE-HGF)16},
UT = {WOS:000353031700004},
doi = {10.1103/PhysRevB.91.165121},
url = {https://juser.fz-juelich.de/record/189571},
}