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MCSCF-DFT based on an interacting reference system

Shusuke Yamanaka·Koichi Kusakabe·Kazuto Nakata·Toshikazu Takada·Kizashi Yamaguchi
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Abstract

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

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Shusuke Yamanaka, Koichi Kusakabe, Kazuto Nakata, Toshikazu Takada, Kizashi Yamaguchi. 2005-08-18. MCSCF-DFT based on an interacting reference system. https://arxiv.org/abs/physics/0508121

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