Relativistic Quantum Chemistry in Finite Magnetic Fields

• Applicant: Dr. Ansgar Pausch
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 529675149

Both external magnetic fields and relativistic effects can have a significant impact on the magnetic properties of molecules. The aim of this project is to investigate the non-linear interaction between these two effects on molecular systems. This requires an ansatz which enables the use of the finite magnetic field approach within relativistic quantum chemistry. In this project, such an ansatz will be derived and efficiently implemented into established quantum chemistry software. The validity of using relativistic decoupling in external magnetic fields will be examined. Thereafter, these methods will be used for a variety of applications. This includes the investigation of non-linear magnetic properties of quantum materials. Furthermore, a possible application in asymmetric catalysis will be examined. Finally, it will be shown that the methods established in this project can be used to compute X-ray magnetic circular dichroism (XMCD) spectroscopy and predict XMCD spectra both qualitatively and quantitatively.

• DFG Programme: WBP Fellowship
• International Connection: Netherlands
• Host: Professor Dr. Lucas Visscher