在密度校正密度泛函理论框架内改进能量学的简单高效途径
A simple and efficient route towards improved energetics within the framework of density-corrected density functional theory
AI总结：
本文提出基于非相互作用动能差异的指标来高效判断何时采用HF密度，并进一步通过评估相关杂化泛函同时校正密度与泛函本身，建立C(HF)-DFT方法。
摘要：
密度校正Hartree-Fock密度泛函理论（DC(HF)-DFT）的关键步骤是判断密度泛函在特定计算中产生的密度是否有误，从而决定是否应将其替换为HF密度。我们引入了一个基于DFT与HF计算之间非相互作用动能差异的指标，用以确定何时HF密度是更优选择。我们的动能指标直接比较所分析泛函的自洽密度与HF密度，具有尺寸强度性、可靠性，且最重要的是高效性。此外，我们提出了一种方法，通过额外评估一个相关的杂化泛函，充分利用DC(HF)-DFT所需的计算量，从而不仅“校正”密度，还校正泛函本身；我们将该过程称为校正Hartree-Fock密度泛函理论（C(HF)-DFT）。
英文摘要：
The crucial step in density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) is to decide whether the density produced by the density functional for a specific calculation is erroneous and hence should be replaced by, in this case, the HF density. We introduce an indicator, based on the difference in non-interacting kinetic energies between DFT and HF calculations, to determine when the HF density is the better option. Our kinetic energy indicator directly compares the self-consistent density of the analysed functional with the HF density, is size-intensive, reliable, and most importantly highly efficient. Moreover, we present a procedure that makes best use of the computed quantities necessary for DC(HF)-DFT by additionally evaluating a related hybrid functional and, in that way, not only "corrects" the density but also the functional itself; we call that procedure corrected Hartree-Fock density functional theory (C(HF)-DFT).
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