A Rigorous Extension of the Kohn-Sham Equation for Strongly Correlated Electron Systems
Abstract
By introducing a set of auxiliary equations representing a many-body system, we have derived an extension of the Kohn-Sham scheme for the density functional theory. These equations consist of a Kohn-Sham-type equation determining single-particle orbitals and an eigen-value equation for an effective many-body problem. A variational method similar to the Kohn-Sham technique was utilized to derive effective interactions as well as effective potentials without artificial substitution of a Hubbard-type interaction and a mean-field correction in the energy functional. The second equation is described by an effective many-body Hamiltonian with both 2-body interactions and mean-field terms. Rigorous formulation of the extended Kohn-Sham equation is also given in accordance with the Hadjisavvas-Theophilou formulation. Our formulation can be interpreted as a way to define models of the strongly correlated electron systems, e.g. the Hubbard model
Keywords
Cite
@article{arxiv.cond-mat/0103094,
title = {A Rigorous Extension of the Kohn-Sham Equation for Strongly Correlated Electron Systems},
author = {Koichi Kusakabe},
journal= {arXiv preprint arXiv:cond-mat/0103094},
year = {2009}
}
Comments
10 pages: jpsj.sty and jpsjbs1.sty