Postdoc position on development and application of excited-state and molecular dynamics methods

A Postdoc position is available at the Science Institute of the University of Iceland in the group of Prof. Hannes Jónsson, Dr. Gianluca Levi and Research Assistant Prof. Elvar Ö. Jónsson within a project supported by the Icelandic Research Fund.

Our group is at the forefront in the development of computational tools for atomistic modelling, including density functional techniques, molecular dynamics, multiscale solvation models and optimization strategies. The methods are applied to studies of the photophysics and reaction dynamics of systems relevant for photoconversion and catalysis.

The project involves contributing to the development and implementation of a nonadiabatic molecular dynamics method based on a new approach for variational excited-state calculations using density functional theory within the GPAW program. The method will be used together with explicit solvent models to simulate photoinduced charge transfer and structural dynamics in solution. The simulations will assist the interpretation of time-resolved spectroscopy and scattering experiments carried out at synchrotrons and X-ray free electron laser facilities by our experimental collaborators at the Physics department of the Technical University of Denmark (DTU). The ultimate goal is to understand how atomic structure, electronic dynamics and solvation influence the functional properties of photoactive compounds within emerging areas of solar energy conversion (e.g. dye-sensitized solar cells, organic photovoltaics, photoswitching).

Candidates must hold or be about to obtain a PhD in Chemistry or Physics, and have excellent communication skills. A long, documented experience with electronic structure calculations and/or molecular dynamics simulations is required. Programming skills and some experience in method development are desired. We are looking for highly motivated candidates, who can work independently and in a team.

We offer
The Postdoc position will give you the opportunity to accelerate your scientific career by working in a vibrant and international environment with high-profile collaborations. The University of Iceland is committed to promoting equality and diversity in all fields and strives to be at the forefront in all areas of equality. The appointment is for 1 year with possible extension.

To apply
Interested applicants are encouraged to send the following documents to Gianluca Levi ( cover letter (maximum one page), CV including list of publications, list of three names and respective e-mail addresses for letters of recommendation.

Relevant literature
A. V. Ivanov et al. (2021) arXiv:2102.06542.2.
G. Levi et al. J. Chem. Theory Comput. 16, 6968–6982 (2020). DOI: 10.1021/acs.jctc.0c00597.3.
G. Levi et al. Phys. Chem. Chem. Phys. 22, 748-757 (2020). DOI: 10.1039/C9CP06086C.4.
K. Haldrup et al. Phys. Rev. Lett. 122, 63001 (2019). DOI: 10.1103/PhysRevLett.122.063001.5.
Levi et al. J. Phys. Chem. C122, 7100-7119 (2018). DOI: 10.1021/acs.jpcc.8b00301.6.
A. Dohn et al. J. Chem. Theory Comput.13, 6010–6022 (2017). DOI: 10.1021/acs.jctc.7b00621.

Type of position
Place for the position
University of Iceland
Expiration date
Email to contact