Premium
Method of local‐scaling transformations and density functional theory in quantum chemistry. III. The energy density functional: Spin‐restricted approach
Author(s) -
Kryachko Eugene S.,
Petkov Ivan Zh.,
Stoitsov Mario V.
Publication year - 1987
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560320408
Subject(s) - orbital free density functional theory , density functional theory , virial theorem , energy functional , thomas–fermi model , functional theory , scaling , quantum mechanics , hybrid functional , time dependent density functional theory , spin (aerodynamics) , physics , statistical physics , mathematics , thermodynamics , electron , geometry , galaxy
Abstract The rigorous derivation of the energy density functional is proposed within the framework of the spinfree, or spin‐restricted formulation of the energy density functional theory. It is shown particularly that the kinetic energy density functional is given by a sum of the Weizsacker term and the so‐called “modified” Thomas–Fermi one. The variational principle is formulated for the energy density functional theory in terms of the Euler–Lagrange equation, and the virial theorem is proposed.