Theory and Computations of Isolated Magnetic Field Spectroscopy

In subproject C, we investigate magnetic dipole transitions in molecules from the theoretical perspective. We utilize numerical particle-in-cell techniques that allow the simulation of evolving electric and magnetic fields within the experimental setups of the iStOMPS sub-projects. We also develop computational protocols to predict accurate magnetic dipole-allowed absorption and emission spectra of molecules of interest. Furthermore, we plan to develop an interface between the particle-in-cell simulations and the excited-state molecular dynamics software SHARC to directly simulate the effect of the electric and magnetic fields on molecules.

This subproject is located at the Institute of Theoretical Chemistry, University of Vienna, and is lead by Dr. Sebastian Mai.