ZMP-SAPT：使用从头算密度的DFT-SAPT
ZMP-SAPT: DFT-SAPT using ab initio Densities
摘要：
对称性自适应微扰理论（SAPT）已成为预测和分析分子间相互作用的重要工具。不幸的是，DFT-SAPT，它使用密度泛函理论（DFT）的基础单体，有一些任意性有关的交换相关势和交换相关内核。利用从头算Brueckner双密度和Zhao-Morrison-Parr（ZMP）方法构造Kohn-Sham轨道，我们能够解除DFT-SAPT对一阶DFT交换相关势模型的依赖性.这样，我们可以在理论的耦合簇水平上计算单体，并利用SAPT计算分子间相互作用能。由此产生的ZMP-SAPT方法进行测试，涉及稀有气体原子，阳离子和阴离子的小二聚体系统，并显示比较以及与唐-Toennies模型和耦合集群的结果。
英文摘要：
Symmetry Adapted Perturbation Theory (SAPT) has become an important tool when predicting and analyzing intermolecular interactions. Unfortunately, DFT-SAPT, which uses Density Functional Theory (DFT) for the underlying monomers, has some arbitrariness concerning the exchange-correlation potential and the exchange-correlation kernel involved. By using ab initio Brueckner Doubles densities and constructing Kohn-Sham orbitals via the Zhao-Morrison-Parr (ZMP) method, we are able to lift the dependence of DFT-SAPT on DFT exchange-correlation potential models in first order. This way, we can compute the monomers at the Coupled-Cluster level of theory and utilize SAPT for the intermolecular interaction energy. The resulting ZMP-SAPT approach is tested for small dimer systems involving rare gas atoms, cations, and anions and shown to compare well with the Tang-Toennies model and coupled cluster results.
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