We describe the approach for modeling solid-state fluorescence spectra of organic crystalline materials, using the recent implementation of time-dependent density-functional theory within the plane-wave/pseudopotential code CASTEP. The method accuracy is evaluated on a series of organic cocrystals displaying a range of emission wavelengths. In all cases the calculated spectra are in good to excellent agreement with experiment. The ability to precisely model the emission spectra offers novel insight into the role of intermolecular interactions and crystal packing on solid-state luminescence of organic chromophores, allowing the possibility of in silico design of organic luminescent materials.

中文翻译：

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基于时间的密度泛函理论对有机多组分晶体的固态荧光发射进行建模

我们描述了在平面波/伪电位代码CASTEP中使用时间依赖的密度泛函理论的最新实现方法，对有机晶体材料的固态荧光光谱进行建模的方法。在显示一系列发射波长的一系列有机共晶体上评估方法的准确性。在所有情况下，计算出的光谱均与实验非常吻合。精确建模发射光谱的能力为分子间相互作用和晶体堆积在有机发色团固态发光中的作用提供了新颖的见解，从而使有机发光材料的计算机电子设计成为可能。