Formulation of unrestricted and restricted Hartree–Fock–Bogoliubov equations
Formulation of unrestricted and restricted Hartree–Fock–Bogoliubov equations
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DOI：
10.1002/qua.10788
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发表时间：
2004
影响因子：
2.2
通讯作者：
D. Yamaki;Tadafumi Ohsaku;H. Nagao;K. Yamaguchi
中科院分区：
文献类型：
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作者：
D. Yamaki;Tadafumi Ohsaku;H. Nagao;K. Yamaguchi
Hartree–Fock–Bogoliubov (HFB) 方法处理由粒子和空穴部分组成的 Bogoliubov 轨道，可以提供与库珀对相关的状态。 HFB Fock 矩阵的维数可以通过 Bogoliubov 轨道自旋态的限制来减小，类似于普通的 Hartree-Fock (HF) 方程，例如受限 HF (RHF)、非受限 HF (UHF) 和广义 HF (GHF)。然而，对于中等限制的HFB方程（例如基于UHF的HFB方程）的研究很少。在本文中，描述了受限 HFB 方程的公式和计算。比较了一般和受限 HFB 方程的解。讨论了考虑受限和一般 HFB 方程的配对相关性。 © 2003 Wiley periodicals, Inc. Int J Quantum Chem，2004
The Hartree–Fock–Bogoliubov (HFB) method, dealing with Bogoliubov orbitals, which consist of particle and hole part, can provide states with pair correlations associated with Cooper pairs. The dimension of HFB Fock matrices can be reduced by restrictions of spin states of Bogoliubov orbitals similarly to ordinary Hartree–Fock (HF) equations such as restricted HF (RHF), unrestricted HF (UHF), and generalized HF (GHF). However, there are few studies of moderate restricted HFB equations such as UHF-based HFB equations. In this article, formulation and calculations of restricted HFB equations are described. The solutions of general and restricted HFB equations are compared. Pair correlations taking account of restricted and general HFB equations are discussed. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004