Dependence of Response Functions and Orbital Functionals on Occupation Numbers
Journal Of Chemical Theory And Computation 5, 693 - 698 (2009)
Dependence of Response Functions and Orbital Functionals on Occupation Numbers
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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- http://dx.doi.org/10.1021/ct800512m