English

Perturbation Theory on Top of Optimized Effective Potential Method

Chemical Physics 2007-05-23 v1

Abstract

We present a perturbative approach within the scope of Kohn-Sham density functional theory (DFT). The method is based on the exact exchange-only optimized effective potential method, and correlation is included via perturbation expansion using Rayleigh-Schrodinger (RS) perturbation theory (PT). The correlation potential is constructed from Moller-Plesset formulation of RS calculations. This naturally leads to a new iterative scheme when finite order perturbation theory is employed. The new iterative procedure can be taken as a self-consistent parameter-free DFT PT, and, as such, provides correlation energy which is explicitly functional of the self-consistent orbitals, eigenvalues and also of the exchange-correlation potential.

Keywords

Cite

@article{arxiv.physics/9907031,
  title  = {Perturbation Theory on Top of Optimized Effective Potential Method},
  author = {P. Sule},
  journal= {arXiv preprint arXiv:physics/9907031},
  year   = {2007}
}

Comments

11 pages, no figures, RevTeX

R2 v1 2026-07-22T19:19:22.603Z