Hauptseite > Publikationsdatenbank > Comparison between exact and semilocal exchange potentials: An all-electron study for solids > print

001     189571
005     20230426083119.0
024 7 _ |a 10.1103/PhysRevB.91.165121
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024 7 _ |a 0163-1829
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024 7 _ |a 0556-2805
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024 7 _ |a 1095-3795
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024 7 _ |a 1098-0121
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082 _ _ |a 530
100 1 _ |a Tran, Fabien
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245 _ _ |a Comparison between exact and semilocal exchange potentials: An all-electron study for solids
260 _ _ |a College Park, Md.
|c 2015
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336 7 _ |a Journal Article
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520 _ _ |a 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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536 _ _ |a 143 - Controlling Configuration-Based Phenomena (POF3-143)
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542 _ _ |i 2015-04-17
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700 1 _ |a Blaha, Peter
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700 1 _ |a Betzinger, Markus
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700 1 _ |a Blügel, Stefan
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773 1 8 |a 10.1103/physrevb.91.165121
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|t Physical Review B
|v 91
|y 2015
|x 1098-0121
773 _ _ |a 10.1103/PhysRevB.91.165121
|g Vol. 91, no. 16, p. 165121
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914 1 _ |y 2015
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