含过渡金属、稀土金属的联吡啶类有机金属配合物，由于其特殊的拓扑结构以及配合物中的非共价相互作用，在分子器件、超分子自组装等领域具有广阔而重要的应用前景。发展合适的理论方法对配合物复杂的电子行为进行精确描述，成为了物理、化学、材料科学等多学科交叉领域研究的前沿热点。本项目拟采用基于高阶密度泛函方法的杂化密度泛函方法与无规相近似方法(RPA)相结合的理论方法，以典型的三元配合物Cu(P0mal)(Bipy)(H2O)、Cp2Yb(Bipy)为代表，考虑长程关联效应，系统深入地研究联吡啶类有机金属配合物的电子结构性质。阐述电子关联效应在有机金属配合物复杂电子行为中的重要性，理解联吡啶类有机金属配合物中的电荷转移现象、非共价相互作用机理及协同效应。发展适合于含强关联电子效应、非共价相互作用等的复杂有机金属配合物的精确的计算方法和理论，为基于有机金属配合物的分子器件、超分子自组装的设计提供理论指导。

The bipyridyl organometallic complexes with transition metal or rare-earth metal have extensive and important application prospects as they can be used in a variety of areas such as molecular devices and supermolecular self-assembly due to their special topological structure and non-covalent interactions. Developing appropriate theoretical method to describe this complicated electronic behavior in complexes has become the frontier and a hot topic in physics, chemistry and materials science. In this project, we choose the typical ternary complexes Cu(P0mal)(Bipy)(H2O), Cp2Yb(Bipy) as examples and employ a combined hybrid density functional and random-phase approximation (RPA) computational scheme based on the most advanced density functional theory to describe their electronic structure properties systematically and thoroughly, in which the long-range correlation effect is naturally accounted for. We expect that the advanced approach can provide new insights into the importance of electron correlation effect in the complicated electronic behavior of organometallic complexes and lead to a better understanding of the charge-transfer phenomena, non-covalent interaction mechanism and cooperative effect in bipyridyl organometallic complexes. We expect to develop a precise computational method and theory, which is appropriate for the complicated organometallic complexes with strong correlation effect and non-covalent interactions. This will provides theoretical guidance to the design of molecular devices and supermolecular self-assembly.