Ph.D. in Theoretical and Computational Chemistry (Density Functional Methods and Dynamics)

A 3-year PhD position is available in the physical and theoretical chemistry group of Assoc. Prof. Gianluca Levi at the University of Trieste (Italy). The position is funded for three years by an ERC starting grant (project NEXUS “New excited state methods for overcoming challenges in sunlight conversion”). The successful candidate will develop and apply efficient methodologies for calculating excited electronic state and simulating the photoinduced dynamics of molecules in condensed phase, building on recent advancements in variational density functional methods for excited states and multiscale molecular dynamics approaches. The methodology will be implemented in open-source software packages, including GPAW and ASE, and applied to simulations of photoactive molecules and condensed-phase systems relevant to solar energy conversion, such as next-generation molecular motors and singlet fission systems for dye-sensitized solar cells. Possible applications also include photoinduced processes in molecular clusters relevant to astrochemistry. A goal will be to assist the interpretation of ultrafast experiments performed at synchrotrons and X-ray free electron laser facilities. The selected candidates will join a dynamic and collaborative research environment at the forefront of the development of methods for atomic-scale modelling. We have international collaborations with both theoretical and experimental groups, including in Iceland, Denmark, and The Netherlands. Find out more about the group at https://gialev.github.io/. The start date is November 1st, 2026. The annual scholarship is € 20.424, instead of the standard Italian scholarship of € 16.243 and funding is provided for attending conferences and research visits. We seek outstanding and motivated candidates with the ability to work both independently and in a team. Candidates must hold or be about to obtain a Master’s degree in Chemistry or Physics and have above-average grades. Interested applicants are encouraged to submit an expression of interest before May 10th, 2026, uploading the following documents: cover letter (max. one page), grade transcripts, CV including a list of publications, if any, list of two academic references who can provide letters of recommendation, including their contact details and affiliations. For any questions, please contact gianluca.levi@units.it.