2-year Postdoc scholarship position Theoretical Chemistry, KTH, Royal Institute of Technology, Stockholm, Sweden

Project. Spin-orbit coupling is often assumed significant only for molecules containing heavy elements. Yet, increasing experimental evidence suggests that dramatic effects emerge even in the context of all-light-element systems provided an “amplifier mechanism” is present. For instance, in electron-transfer processes, molecular chirality appears to take on such a role, leading to substantial spin polarization. When surveying the physics of light-induced processes, conical intersections – nuclear geometries where two or more electronic states have identical energy – suggest themselves as another possible amplifier. In this case, the synergetic effect could potentially influence nuclear dynamics directly and, in turn, chemical reactivity. This project takes the first steps toward enabling first-principles investigations of this intriguing proposition. Guided by our initial investigations of the electronic problem, we will in this project develop new approximate methods to shed light on this fascinating amplifier question.

Candidate profile. 
PhD degree in theoretical/computational chemistry, physics or equivalent related to electronic structure theory, non-adiabatic dynamics, spin-orbit coupling, programming for quantum chemistry

Expected start date. Fall 2024 (latest January 1, 2025)

Contact. Nanna Holmgaard List (nalist@kth.se)

Please attach your CV, a short motivation letter describing your scientific background and how it contributes to this project, as well as your aspirations for future research. Include contact details for two academic references.