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

• Applicant: Dr. Benjamin Helmich-Paris
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2015 to 2016
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 276981592

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.

• DFG Programme: Research Fellowships
• International Connection: Netherlands
• Host: Professor Dr. Lucas Visscher