Dependence of response functions and orbital functionals on occupation numbers

Details Dependence of response functions and orbital functionals on occupation numbers Dependence of response functions and orbital functionals on occupation numbers

2008-11-27

arxiv.org/abs/0811.4583v1

J. Chem. Theory Comput. 5, 693 (2009)

Physics

Condensed Matter

Materials Science

Scientific paper

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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