Showing 2005Show all
2 papers · 1 filter
physics.chem-ph2005
MCSCF-DFT based on an interacting reference system
Shusuke Yamanaka, Koichi Kusakabe, Kazuto Nakata +2
We present the MCSCF version of density functional theory. Two sets of equations, which correspond to the CI and orbital relaxation respectively, are derived. An important feature…
cond-mat.str-el2005
A uniqueness theorem in a density-matrix functional theory
Koichi Kusakabe
Uniqueness of effective interaction defined in an extension of the Kohn-Sham theory is proved, if the model with a non-degenerate ground state exists and to reproduce a correlation…