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arxiv: 0811.4583 · v1 · submitted 2008-11-27 · ❄️ cond-mat.mtrl-sci · physics.chem-ph

Dependence of response functions and orbital functionals on occupation numbers

classification ❄️ cond-mat.mtrl-sci physics.chem-ph
keywords numbersoccupationeffectiveexchange-correlationfunctionalpotentialsingle-particlevariation
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Explicitly orbital-dependent approximations to the exchange-correlation energy functional of density functional theory typically not only depend on the single-particle Kohn-Sham orbitals but also on their occupation numbers in the ground state Slater determinant. The variational calculation of the corresponding exchange-correlation potentials with the Optimized Effective Potential (OEP) method therefore also requires a variation of the occupation numbers with respect to a variation in the effective single-particle potential, which is usually not taken into account. Here it is shown under which circumstances this procedure is justified.

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