在模拟材料的光谱性质时，需要采用具有渐近势修正的密度泛函
Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials
摘要：
通过对密度泛函中渐近势误差的修正，确定了五种效应，它们显著地改善了涉及电荷转移性质的分子激发态的计算性质。新开发的材料科学计算方法用于演示这些效应如何在材料光谱学中表现出来。考虑叶绿素-a作为分子光谱学的范例，22种图标材料作为3D材料光谱学的范例，以及六方氮化硼中的VN-缺陷作为与纳米光子学有关的2D材料中的缺陷的光谱学的示例，进行连接。缺陷同样可以被认为是“分子”和“材料”的性质，因此桥梁领域的分子和材料光谱。它的结论是，密度泛函HSE 06，目前被认为是准确计算材料光谱的标准，应取代，在大多数情况下，由计算相似，但渐近校正的CAM-B3 LYP功能，与材料使用的一些特定的功能只提供进一步的改进。
英文摘要：
Five effects of correction of the asymptotic potential error in density functionals are identified that significantly improve calculated properties of molecular excited states involving charge-transfer character. Newly developed materials-science computational methods are used to demonstrate how these effects manifest in materials spectroscopy. Connection is made considering chlorophyll-a as a paradigm for molecular spectroscopy, 22 iconic materials as paradigms for 3D materials spectroscopy, and the VN- defect in hexagonal boron nitride as an example of the spectroscopy of defects in 2D materials pertaining to nanophotonics. Defects can equally be thought of as being "molecular" and "materials" in nature and hence bridge the realms of molecular and materials spectroscopies. It is concluded that the density functional HSE06, currently considered as the standard for accurate calculations of materials spectroscopy, should be replaced, in most instances, by the computationally similar but asymptotically corrected CAM-B3LYP functional, with some specific functionals for materials use only providing further improvements.
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