Molecules with an inverted energy gap between their first singlet and triplet excited states have promising applications in the next generation of organic light-emitting diode (OLED) materials. Unfortunately, such molecules are rare, and only a handful of examples are currently known. High-throughput virtual screening could assist in finding novel classes of these molecules, but current efforts are hampered by the high computational cost of the required quantum chemical methods. We present a method based on the semiempirical Pariser–Parr–Pople theory augmented by perturbation theory and show that it reproduces inverted gaps at a fraction of the cost of currently employed excited-state calculations. Our study paves the way for ultrahigh-throughput virtual screening and inverse design to accelerate the discovery and development of this new generation of OLED materials.

中文翻译：

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使用 Pariser-Parr-Pople 半经验量子化学方法对具有倒置单重态-三重态能隙的分子进行超快计算筛选

第一单线态和三线态激发态之间具有反转能隙的分子在下一代有机发光二极管（OLED）材料中具有广阔的应用前景。不幸的是，这样的分子很少见，目前已知的例子也很少。高通量虚拟筛选可以帮助寻找这些分子的新类别，但目前的努力因所需量子化学方法的高计算成本而受到阻碍。我们提出了一种基于半经验 Pariser-Parr-Pople 理论并通过微扰理论增强的方法，并表明它可以以当前采用的激发态计算成本的一小部分来重现倒置能隙。我们的研究为超高通量虚拟筛选和逆向设计铺平了道路，以加速新一代 OLED 材料的发现和开发。