State-of-the-Art TDDFT for Light-Emitting Complexes

理论开发和实验研究小组的专业知识将结合起来，评估，开发和应用最先进的含时密度泛函理论（TDDFT）的激发态的第三行过渡金属配合物的关键技术的重要性。库仑衰减（CA）泛函的准确性-这提供了巨大的改进，但尚未被应用到这样的系统-将评估明确的比较与实验结果。这些发现将与小有机分子数据并行使用，以指导改进的通用DFT功能的开发，其影响将远远超出这个具体项目。结合激发态梯度技术，该研究将产生TDDFT中以前没有的可靠性和预测能力。优化的TDDFT方法将用于指导开发和后续合成具有高发光效率和双光子吸收截面的复合物，用于有机发光器件和生物时间分辨发射光谱中的探针分子。这项工作将为我们融合实验和理论的长期目标迈出关键一步。

The expertise of theory-development and experimental research groups will be combined, to assess, develop, and apply state-of-the-art time-dependent density functional theory (TDDFT) to the excited states of third row transition metal complexes of key technological importance. The accuracy of Coulomb-attenuated (CA) functionals - which offer the potential for enormous improvement but which have yet to be applied to such systems - will be assessed by explicit comparison with experimental results. The findings will be used, in parallel with small organic molecule data, to guide the development of an improved, general-purpose DFT functional, whose impact will be felt well beyond this specific project. Combined with excited state gradient technology, the research will yield a level of reliability and predictive power that has not previously been available in TDDFT. The optimised TDDFT methodology will be used to guide the development, and subsequent synthesis, of complexes with high luminescence efficiencies and two-photon absorption cross sections, for use in organic light emitting devices and as probe molecules in biological time-resolved emission spectroscopy. The work will provide a key step forward in our long-term goal of fusing experiment and theory.