自旋翻转对-密度泛函理论：处理大分子中静态和动态关联的实用方法
Spin-flip pair-density functional theory: A practical approach to treat static and dynamical correlations in large molecules
摘要：
我们提出了一个实用的方法来处理静态和动态的相关性，准确地在大型多组态系统。静态相关占使用自旋翻转的方法，这是众所周知的捕获静态相关准确地在低计算费用。与以前使用微扰理论或耦合簇理论将动力学相关性添加到自旋翻转模型的方法不同，我们探索了使用Gagliardi及其同事最近开发的顶部对密度泛函理论方法的能力（JCTC，10，3669，2014）。外部弛豫进行自旋翻转计算，虽然一个有限的活动空间框架，其中的截断计划用于外部激发的轨道。通过计算从萘到十二并苯的二自由基、三自由基和线性多并苯链的基态和激发态之间的能隙，证明了该方法的性能。准确的结果，获得这些具有挑战性的开壳层分子系统使用新的方法。
英文摘要：
We present a practical approach to treat static and dynamical correlation accurately in large multi-configurational systems. The static correlation is accounted for using the spin-flip approach which is well known for capturing static correlation accurately at low-computational expense. Unlike previous approaches to add dynamical correlation to spin-flip models which use perturbation theory or coupled-cluster theory, we explore the ability to use the on-top pair-density functional theory approaches recently developed by Gagliardi and co-workers (JCTC, 10, 3669, 2014). External relaxations are carried out in the spin-flip calculations though a restricted active space framework for which a truncation scheme for the orbitals used in the external excitation is presented. The performance of the approach is demonstrated by computing energy gaps between ground and excited states for diradicals, triradicals and linear polyacene chains ranging from naphthalene to dodecacene. Accurate results are obtained using the new approach for these challenging open-shell molecular systems.
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