PhD in the development and application of a novel, scale-bridging non-adiabatic molecular dynamics technique for the computer simulation of electronically excited processes in molecules and materials

A 4-year PhD studentships is available to work under the supervision of Prof Jochen Blumberger at the Condensed Matter and Materials Physics Laboratory, University College London, UK. The project involves the development and application of a novel, scale-bridging non-adiabatic molecular dynamics technique for the computer simulation of electronically excited processes in molecules and materials.  
 
In the age of net-zero it is more important than ever to obtain a deep, molecular-level understanding of the working principles of emerging energy conversion technologies. This includes new generations of solar cells and thermoelectrics made from environmentally-friendly, transition metal-free organic materials. The molecular simulation of energy conversion in such materials poses a number of challenges: foremost, one needs to go beyond the Born-Oppenheimer approximation and carry out simulations on the nanoscale (10-100 nm) and over long timescales (10-100ps). To meet these objectives this project aims to further develop our recently introduced non-adiabatic molecular dynamics simulation method, termed excitonic state-based surface hopping (X-SH). Applications will be carried out in collaboration with experimental groups aiming to understand at atomistic resolution how electronic excitations (“excitons”) dissociate to charge carriers in single-component organic solar cell materials and how a temperature gradient is converted to electricity in organic thermoelectrics. An important practical aim of these simulations is to derive generally applicable guidelines for the design of improved organic materials. Interested candidates may want to take a look at our recent works https://www.nature.com/articles/s41467-025-67722-4 and https://www.science.org/doi/10.1126/sciadv.adr1758             
 
Highly motivated students from Physics, Chemistry or Materials Science Departments are strongly encouraged to apply for this post. The candidate should have, or be about to receive, an honours degree (at least II.1 or equivalent) in Physics, Chemistry or a related subject. Good knowledge in quantum mechanics and statistical mechanics is expected. Some experience with molecular simulation and scripting and/or programming languages (e.g. python) is a plus. 
 
The start date of the studentships is 1 October 2026. 
 
Due to restrictions by the funder, this studentship is open only to candidates from the UK or from the EU with pre-settled status in the UK. Please refer to the following website for eligibility criteria: https://www.ucl.ac.uk/prospective-students/graduate/research-degrees/physics-and-astronomy-mphil-phd. The studentship will cover university fees at the UK (home) rate and includes funds for maintenance at the standard rate and for participation in international conferences and workshops. 
 
Please submit applications in the following format:
 

• Names and email addresses of two academic referees.
  These four documents should be submitted as a single zip file to Jochen Blumberger, j.blumberger@ucl.ac.uk specifying in the subject line “PhD application”. The closing date for applications is 12th April 2026. Informal enquiries can be made to Jochen Blumberger by email, j.blumberger@ucl.ac.uk.

• A personal statement (500 words maximum) outlining (i) your research experience to date, (ii) your suitability for the project, (iii) what you hope to achieve in your PhD.  

• A CV including full details of all university course grades, details on any scholarships, prizes and scientific papers published or in preparation. 

• Academic transcripts for undergraduate (Bachelor) and graduate (Master) studies.