期刊
PHYSICAL REVIEW B
卷 91, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.91.165121
关键词
-
资金
- (ViCoM) of the Austrian Science Fund [SFB-F41]
- Helmholtz Association through the Hemholtz Postdoc Programme [VH-PD-022]
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.
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