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Computational pair density functional theory: A proposal for the kinetic energy functional

机译：计算对密度泛函理论：动能泛函的建议

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摘要

We present a computational pair density (PD) functional theory using multiple Slater determinants in constructing the PD. Compared to the effective initial scheme [M. Higuchi and K. Higuchi, Phys. Rev. B 78, 125101 (2008)], the search region for the ground-state PD is substantially extended within the set of N-representable PDs. The merit of the present scheme is to guarantee the resultant PD to be N-representable and to describe correlation effects beyond the effective initial scheme, which enables us to tackle with the development of the approximate form of the kinetic energy functional. We derive two restrictive conditions on the kinetic energy functional. With the aid of these restrictive conditions, we also propose several types of approximate functional of the kinetic energy. To check the abilities and limitations of the present scheme including such approximate functionals, actual calculations are performed for the neutral neon atom. The results show that the present scheme provides the N-representable and correlated PDs, though it would have some limitations. What we need to do first for improvement of the computational PD functional theory is that the development of the approximate functional of the kinetic energy is further advanced along the present scheme.
机译：我们提出了使用多个Slater行列式构造PD的计算对密度（PD）功能理论。与有效的初始方案相比[M. Higuchi和K. Higuchi，物理学。 Rev. B 78，125101（2008）]，用于基态PD的搜索区域在N个可表示的PD集合内基本扩展。本方案的优点是保证所得的PD可以表示为N，并且可以描述有效初始方案之外的相关效应，这使我们能够解决动能函数近似形式的发展。我们推导了动能功能的两个限制性条件。借助这些限制性条件，我们还提出了几种动能的近似函数。为了检查包括这种近似功能的本方案的能力和局限性，对中性氖原子进行了实际计算。结果表明，尽管该方案有一些局限性，但它提供了N个可表示和相关的PD。为了改进计算PD泛函理论，我们首先需要做的是沿着本方案进一步发展动能的近似泛函。

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