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000189571 1001_ $$0P:(DE-HGF)0$$aTran, Fabien$$b0$$eCorresponding Author
000189571 245__ $$aComparison between exact and semilocal exchange potentials: An all-electron study for solids
000189571 260__ $$aCollege Park, Md.$$bAPS$$c2015
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000189571 520__ $$aThe exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu2O, and NiO). This is done in the framework of the linearized augmented plane-wave method, which allows for a very accurate all-electron solution of electronic structure problems in solids. In order to assess the ability of the semilocal potentials to approximate the EXX-OEP, we considered the EXX total energy, electronic structure, electric-field gradient, and magnetic moment. An attempt to parametrize a semilocal exchange potential is also reported.
000189571 536__ $$0G:(DE-HGF)POF3-142$$a142 - Controlling Spin-Based Phenomena (POF3-142)$$cPOF3-142$$fPOF III$$x0
000189571 536__ $$0G:(DE-HGF)POF3-143$$a143 - Controlling Configuration-Based Phenomena (POF3-143)$$cPOF3-143$$fPOF III$$x1
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000189571 7001_ $$0P:(DE-Juel1)130539$$aBetzinger, Markus$$b2$$ufzj
000189571 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b3$$ufzj
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000189571 9141_ $$y2015
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