MCSCF-DFT based on an interacting reference system
化学物理
2007-05-23 v1
摘要
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 is that the correlation potential of DFT for CI wavefunction and that for orbitals are different to each other. These relations ensure that a density yielded by a effective MCSCF solution also satisfies the Euler equation of DFT
引用
@article{arxiv.physics/0508121,
title = {MCSCF-DFT based on an interacting reference system},
author = {Shusuke Yamanaka and Koichi Kusakabe and Kazuto Nakata and Toshikazu Takada and Kizashi Yamaguchi},
journal= {arXiv preprint arXiv:physics/0508121},
year = {2007}
}