Group of Dr. Jagau - Faculty for Chemistry and Pharmacy

Non-Hermitian Quantum Mechanics — Theoretical Chemistry of Electronic Resonances



The goal of my research group is the development, implementation, and application of wave function based electronic-structure methods for electronic resonances, that is, solutions of the time-independent Schrödinger equation with complex energy. Resonance states govern, for example, autoionization phenomena, strong-field ionization, as well as molecular conductance and, therefore, play a pivotal role in diverse areas of nature and technology ranging from radiation-induced DNA damage to high-harmonic generation and molecular electronic devices.

In particular, my research group currently works on the following projects:

  • coupled-cluster methods for autoionizing and autodetaching resonances
  • coupled-cluster treatment of molecular Stark resonances and strong-field ionization
  • analytic gradients for the investigation of complex-valued potential energy surfaces
  • theoretical characterization of photodetachment from transition metal anions (experimental collaborator: Prof. Richard Mabbs, Washington University in St. Louis)