密度矩阵重整化群对-密度泛函理论（DMRG-PDFT）：聚并苯和聚乙炔的单重态-三重态能隙
Density Matrix Renormalization Group Pair-Density Functional Theory (DMRG-PDFT): Singlet-Triplet Gaps in Polyacenes and Polyacetylenes
摘要：
密度矩阵重整化群（DMRG）是处理静态关联的有力方法。在这里，我们提出了一个廉价的方法来添加额外的动态相关能量的DMRG自洽场（DMRG）波函数使用对密度泛函理论（PDFT）。我们应用这种新的方法，称为DMRG-PDFT，研究单重态-三重态间隙的聚并苯和聚乙炔，需要大于传统的完全活性空间自洽场（CASSCF）方法的可行性限制的活性空间。结果相当好地匹配最可靠的文献值，只有适度的依赖于初始DMRG波函数的压缩。此外，DMRG-PDFT比其他常用的向DMRG添加额外相关性的方法（例如DMRG之后是多参考扰动理论或多参考配置相互作用）要便宜得多。
英文摘要：
The density matrix renormalization group (DMRG) is a powerful method to treat static correlation. Here we present an inexpensive way to add additional dynamic correlation energy to a DMRG self-consistent field (DMRG) wave function using pair-density functional theory (PDFT). We applied this new approach, called DMRG-PDFT, to study singlet-triplet gaps in polyacenes and polyacetylenes that require active spaces larger than the feasibility limit of the conventional complete active-space self-consistent field (CASSCF) method. The results match reasonably well the most reliable literature values and have only a moderate dependence on the compression of the initial DMRG wave function. Furthermore, DMRG-PDFT is significantly less expensive than other commonly applied ways of adding additional correlation to DMRG, such as DMRG followed by multireference perturbation theory or multireference configuration interaction.
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