The development of low-order scaling fully relativistic wave function methods and their application to organic light-emitting diodes

提出了一种直接的、基于低阶原子轨道标度的完全相对论性二阶Møller- Plesset微扰理论和Fock空间耦合单、双原子团簇及其二阶变体的实现方法.这种波函数方法的缩减尺度或最终线性尺度方法与有效的双组分近似法相结合来求解狄拉克方程，将为重元素化学开辟新的可能性。特别是，我们的新的实现将是非常宝贵的有机发光二极管的磷光发射体的设计，目前的方法只有有限的适用性，由于固有的错误或性能不足。

A direct and low-order scaling atomic-orbital-based implementation of fully relativistic second-order Møller- Plesset perturbation theory and Fock-space coupled cluster with singles and doubles and its second-order variant is proposed. This combination of reduced-scaling or ultimately linear-scaling approaches for wave function methods with efficient two-component approximations to solve the Dirac equation will open up new possibilities in heavy-element chemistry. In particular, our new implementation will be invaluable in the design of phosphorescent emitters for organic light-emitting diodes where current methods have only limited applicability due to inherent errors or insufficient performance.