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

低阶标度全相对论波函数方法的发展及其在有机发光二极管中的应用

• 批准号: 276981592
• 负责人: Dr. Benjamin Helmich-Paris
• 金额: --
• 依托单位: Division of Theoretical Chemistry
• 依托单位国家: 德国
• 项目类别: Research Fellowships
• 财政年份: 2015
• 资助国家: 德国
• 起止时间: 2014-12-31 至 2015-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/276981592?language=en
• 关键词: development; low; order; scaling; fully

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.

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.波函数方法的缩减标度或最终线性标度方法与求解狄拉克方程的高效双分量近似的结合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。

项目成果

Improvements on the minimax algorithm for the Laplace transformation of orbital energy denominators

• DOI: 10.1016/j.jcp.2016.06.011
• 发表时间: 2016-09
• 期刊: J. Comput. Phys.
• 作者: Benjamin Helmich-Paris;L. Visscher

Laplace-transformed atomic orbital-based Møller-Plesset perturbation theory for relativistic two-component Hamiltonians.

基于拉普拉斯变换原子轨道的相对论二分量哈密顿量的 Mäller-Plesset 微扰理论

• DOI: 10.1063/1.4955106
• 发表时间: 2016
• 期刊: The Journal of chemical physics
• 作者: Helmich-Paris;Repisky;Visscher
• 通讯作者: Visscher