Postdoc and PhD positions, Development and application of density functional based and molecular dynamics methods, University of Iceland (Deadline: 05.05.2025)

Postdoc and PhD student positions are available in the physical and theoretical chemistry group (https://theochemui.github.io/theochem-web/) at the Science Institute of the University of Iceland. The projects are supervised by Research Assistant Profs. Elvar Ö Jónsson and Gianluca Levi, as well as Prof. Hannes Jónsson. One Postdoc position is funded through the 2024 ERC starting grant project NEXUS “New excited state methods for overcoming challenges in sunlight conversion”. Other positions are funded by grants from the Icelandic Research Fund.

Projects
The selected candidates will contribute to the development of density functional and molecular dynamics methodologies, their implementation in atomic-scale simulation software packages (e.g. GPAW), and application in simulations of molecular and condensed-phase systems of interest for catalysis and energy conversion. Depending on the scientific background and interests of the candidate, the focus of the project may be on development and application of (i) self-interaction corrected density functionals, (ii) multiscale simulation methods, especially polarizable embedding solvation models, or (iii) orbital-optimized density functional methods for excited states. The applications can include calculations of surface catalytic processes (e.g. CO2 electrochemical reduction), solvation dynamics, excited states and simulations of the photoinduced dynamics of novel photoactive complexes, such as photo-driven molecular motors and biomimetic photosynthetic compounds. The project may involve collaborations with experimental groups abroad performing time-resolved experiments at synchrotrons and X-ray free electron laser facilities.

What we offer
The selected candidates will join a dynamic and collaborative research environment at the forefront of the development of theoretical and computational methods for atomic-scale modelling, including density functional based techniques, molecular dynamics, and multiscale simulation approaches. We have extensive international collaborations with both theoretical and experimental groups.

The research will take place in a scientifically stimulating, international environment alongside other PhD students and Postdocs, and high-profile international collaborators. Access to extensive computational resources is provided through the Icelandic Research e-Infrastructure (IREI) project, which includes clusters with thousands of CPU and GPU cores.

The Postdoc appointments are initially for one year with possibility of extension. The PhD position is fully funded for 3 years. The salary is highly competitive, and funding is provided for attending international conferences and for research visits abroad.

Qualifications
We seek outstanding and highly motivated candidates with the ability to work both independently and in a team. candidates must hold or be about to obtain a PhD in Chemistry, Physics, or related field. PhD candidates must hold or be about to obtain a Master’s degree in Chemistry or Physics and have excellent grades. A solid background in theoretical/computational physics or chemistry, as well as good programming skills are required. Experience with electronic structure calculations and/or molecular dynamics simulations is desirable. Excellent communication skills are essential.

To apply
Interested applicants are encouraged to send the following documents directly to Elvar Ö Jónsson (elvarorn@hi.is) and Gianluca Levi (giale@hi.is): cover letter (max. one page) describing the scientific background and how it aligns with the project, grade transcripts (for PhD applicants only), CV including list of publications, list of two academic references who can provide letters of recommendations, including their contact details and affiliations.

For any questions, please contact elvarorn@hi.is or giale@hi.is.