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

A 3-year PhD position is available at the Science Institute of the University of Iceland under the supervision 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.

Project
The project involves: (I) contributing to the development of new approaches for excited-state calculations within density functional theory and integrating them with molecular dynamics and explicit solvent models; (II) simulating photoinduced charge transfer and structural dynamics in solution; (III) assisting the interpretation of time-resolved spectroscopy and scattering experiments.

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). The successful candidate will be part of a collaboration with scientists at the Physics department of the Technical University of Denmark (DTU), who carry out ultrafast experiments at synchrotrons and X-ray free electron laser facilities to directly observe atomic motion in solution.

Requirements
Candidates must hold or be about to obtain a Master's degree in Physical Chemistry or Physics with excellent grades, and have good communication skills. Familiarity with programming languages and experience with electronic structure calculations and/or molecular dynamics are desired. We are looking for highly motivated candidates, who can work independently and in a team.

We offer
The position offers the opportunity to gain expertise in the theory and usage of state-of-the-art methods for atomistic modelling. We offer a rewarding and challenging job in a vibrant and international scientific environment. 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 salary covered by the funding source corresponds to approximately 360000 ISK per month (before tax).

To apply
Interested applicants are encouraged to send the following documents to Gianluca Levi (giale@hi.is): CV, a letter motivating the application (cover letter, maximum one page), grade transcripts, and list of two names and respective e-mail addresses for letters of recommendation.

Relevant literature
1. G. Levi et al. J. Chem. Theory Comput. 16, 6968–6982 (2020). DOI: 10.1021/acs.jctc.0c00597.
2. G. Levi et al. Phys. Chem. Chem. Phys. 22, 748-757 (2020). DOI: 10.1039/C9CP06086C.
3. K. Haldrup et al. Phys. Rev. Lett. 122, 63001 (2019). DOI: 10.1103/PhysRevLett.122.063001.
4. G. Levi et al. J. Phys. Chem. C 122, 7100-7119 (2018). DOI: 10.1021/acs.jpcc.8b00301.
5. A. Dohn et al. J. Chem. Theory Comput. 13, 6010–6022 (2017). DOI: 10.1021/acs.jctc.7b00621.

Type of position
PhD studentship
Place for the position
University of Iceland
Expiration date
Email to contact
giale@hi.is