2007/08/31 by Tamas Gal, TAMÁS GÁL
Chemistry · Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Thermodynamic and Structural Properties of Metals and Alloys #cond-mat.other #physics.atom-ph #physics.chem-ph
paper · pdf · doi:10.1142/s0217979208039344
published as Int. J. Mod. Phys. B 22, 2225 (2008) · 19 pages; original manuscript from 2001 (v1) revised for publication, with presentation substantially improved, some errors corrected, plus an additional summarizing figure (Appendix B) included
openalex publication_date 2008/06/09 · arxiv created 2008/09/03 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
Following a recent work [Gál, Phys. Rev. A64, 062503 (2001)], a simple derivation of the density-functional correction of the Hartree–Fock equations, the Hartree–Fock–Kohn–Sham equations, is presented, completing an integrated view of quantum mechanical theories, in which the Kohn–Sham equations, the Hartree–Fock–Kohn–Sham equations and the ground-state Schrödinger equation formally stem from a common ground: density-functional theory, through its Euler equation for the ground-state density. Along similar lines, the Kohn–Sham formulation of the Hartree–Fock approach is also considered. Further, it is pointed out that the exchange energy of density-functional theory built from the Kohn–Sham orbitals can be given by degree-two homogeneous N-particle density functionals (N = 1, 2, …), forming a sequence of degree-two homogeneous exchange-energy density functionals, the first element of which is minus the classical Coulomb-repulsion energy functional.