The variational determination of the second‐order reduced density matrices arising from N ‐electron doubly occupied configuration interaction wave functions has recently been proposed as a method to describe systems possessing static correlation in their ground states. In this work, we propose to combine this approach with the on‐top pair density functional theory in order to incorporate dynamic correlations and improve the description of systems possessing both types of electron correlation. The procedure requires ensuring that the second‐order reduced density matrix elements satisfy determined N ‐representability variational conditions, as well as other constraints arising from the doubly‐occupied configuration interaction wave function features. An analysis of the results obtained through this method, in studies of strongly correlated many‐electron systems, shows the usefulness of our proposals.

中文翻译：

---

将动态相关性纳入双占据结构相互作用空间中二阶降密度矩阵的变化确定方法

最近有人提出了由N电子双占据构型相互作用波函数引起的二阶降密度矩阵的变分确定，作为描述在基态下具有静态相关性的系统的一种方法。在这项工作中，我们建议将此方法与上对线密度函数理论相结合，以纳入动态相关性并改善对同时具有两种电子相关性的系统的描述。该程序要求确保二阶降密度矩阵元素满足确定的N-可表示性变化条件，以及由于双重占用的配置相互作用波函数特征而引起的其他约束。在对高度相关的多电子系统进行研究时，对通过这种方法获得的结果进行的分析显示了我们建议的有用性。