Optimization of density matrix functionals by the Hartree–Fock–Bogoliubov method
Optimization of density matrix functionals by the Hartree–Fock–Bogoliubov method
复制标题
通过 Hartree–Fock–Bogoliubov 方法优化密度矩阵泛函
DOI：
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发表时间：
2002
期刊：
影响因子：
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通讯作者：
G. Scuseria
中科院分区：
文献类型：
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作者：
V. Staroverov;G. Scuseria
证明了Csanyi和阿里亚斯提出的“修正的Hartree-Fock”（CHF）密度矩阵泛函与广义密度矩阵的Hartree-Fock-Bogoliubov（HFB）泛函在对能项的符号上是一致的.使用这种类比，变分CHF计算可以更有效地通过求解广义密度矩阵的HFB方程，而不是通过单独优化自然轨道和它们的占用数。一个家庭的CHF型泛函与缩放配对能量的介绍和比较密切相关的反对称化的Geminal功率方法。
It is demonstrated that the “corrected Hartree–Fock” (CHF) density matrix functional proposed by Csanyi and Arias is identical with the Hartree–Fock–Bogoliubov (HFB) functional of the generalized density matrix up to the sign of the pairing energy term. Using this analogy, variational CHF calculations can be performed much more efficiently by solving the HFB equations for the generalized density matrix than by optimizing separately the natural orbitals and their occupations numbers. A family of CHF-type functionals with a scaled pairing energy is introduced and compared to the closely related antisymmetrized geminal power method.