4 papers
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…
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…
The Hypergraphite: A possible extension of graphitic network
Y. Takagi, M. Fujita, K. Wakabayashi +4
We propose a class of networks which can be regarded as an extension of the graphitic network. These networks are constructed so that surface states with non-bonding character (edg…
Role of Conduction Electrons in the ortho-KC Polymer
T. Ogitsu, K. Kusakabe, S. Tsuneyuki +1
We present first-principles band calculations as well as structural optimization of the orthorhombic KC polymerized phase. We found three-dimensional inter-fullerene bon…