论文标题
Møller-plesset绝热连接的大型耦合 - 强度扩展：从范式案例到领先术语的变分表达式
Large coupling-strength expansion of the Møller-Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms
论文作者
论文摘要
我们详细研究了绝热连接的大耦合力强度极限的前三个主要术语，该术语具有弱交互作用的扩展。我们首先关注H原子，无论是在自旋偏振和自旋 - 非极化情况下，都报告了数值和分析结果。特别是，我们得出了一个渐近方程，该方程证明对某些通道具有简单的分析解决方案。然后，用于自旋 - 非极化情况的渐近H原子溶液对于多电子自旋限制的闭合壳案例显示出最佳的变化，为大型耦合 - 强度密度功能提供了表达式，直至第三领先顺序。我们还分析了H2分子和均匀的电子气体。
We study in detail the first three leading terms of the large coupling-strength limit of the adiabatic connection that has as weak-interaction expansion the Møller-Plesset perturbation theory. We first focus on the H atom, both in the spin-polarized and the spin-unpolarized case, reporting numerical and analytical results. In particular, we derive an asymptotic equation that turns out to have simple analytical solutions for certain channels. The asymptotic H atom solution for the spin-unpolarized case is then shown to be variationally optimal for the many-electron spin-restricted closed-shell case, providing expressions for the large coupling-strength density functionals up to the third leading order. We also analyze the H2 molecule and the uniform electron gas.
