开壳层体系在大耦合强度下的Møller-Plesset绝热连接
The Møller-Plesset Adiabatic Connection at Large Coupling Strengths for Open-shell Systems
AI总结：
本文将Møller-Plesset绝热连接从闭壳层推广到开壳层体系，通过分数自旋氢原子揭示大耦合极限的相图与闭式解，并利用Hartree-Fock自旋密度泛函为一般多电子开壳层体系提供大耦合主导项的变分估计。
摘要：
我们研究了以Møller-Plesset微扰级数作为弱耦合展开的绝热连接，将先前闭壳层情形下的大耦合极限结果推广到开壳层情形。我们首先关注具有分数自旋的氢原子，给出沿绝热连接从小耦合强度到大耦合强度的结果。我们揭示了一个有趣的相图，以及一个大耦合主导阶方程，该方程在其相关量子数取特定选择时具有闭式解。随后我们证明，氢原子的结果为一般多电子开壳层情形的大耦合主导项提供了变分估计，这些估计以Hartree-Fock α自旋和β自旋密度的泛函形式表示。
英文摘要：
We study the adiabatic connection that has as weak-coupling expansion the Møller-Plesset perturbation series, generalizing to the open-shell case previous closed-shell results for the large-coupling limit. We first focus on the hydrogen atom with fractional spins, providing results along the adiabatic connection, from small to large coupling strengths. We reveal an intriguing phase diagram, and an equation for the large-coupling leading order that has closed-form solutions for specific choices of its relevant quantum numbers. We then show that the hydrogen atom results provide variational estimates for the large-coupling leading terms for the general many-electron open-shell case in terms of functionals of the Hartree-Fock α-spin and β-spin densities.
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