Quantum spin correction scheme based on spin-correlation functional for Kohn–Sham spin density functional theory

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• 作者：Shusuke Yamanaka ; Ryo Takeda ; Kazuto Nakata ; Toshikazu Takada ; Mitsuo Shoji ; Yasutaka Kitagawa ; Kizashi Yamaguchi
• 关键词：Spin density functional theory ; Heisenberg model ; Quantum spin correction ; Molecular magnetism
• 刊名：Journal of Magnetism and Magnetic Materials
• 出版年：2007
• 出版时间：March 2007
• 年：2007
• 卷：310
• 期：2, Part 2
• 页码：e492-e494
• 全文大小：104 K

文摘

We present a simple quantum correction scheme for ab initio Kohn–Sham spin density functional theory (KS-SDFT). This scheme is based on a mapping from ab initio results to a Heisenberg model Hamiltonian. The effective exchange integral is estimated by using energies and spin correlation functionals calculated by ab initio KS-SDFT. The quantum-corrected spin-correlation functional is open to be designed to cover specific quantum spin fluctuations. In this article, we present a simple correction for dinuclear compounds having multiple bonds. The computational results are discussed in relation to multireference (MR) DFT, by which we treat the quantum many-body effects explicitly.