English

Dependence of response functions and orbital functionals on occupation numbers

Materials Science 2009-05-14 v1 Chemical Physics

Abstract

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.

Keywords

Cite

@article{arxiv.0811.4583,
  title  = {Dependence of response functions and orbital functionals on occupation numbers},
  author = {S. Kurth and C. R. Proetto and K. Capelle},
  journal= {arXiv preprint arXiv:0811.4583},
  year   = {2009}
}
R2 v1 2026-06-21T11:46:04.430Z