Two PhD studentships in Computational Physics and Chemistry

Jochen Blumberger at the Condensed Matter and Materials Physics Laboratory, University College London, UK.

Interested candidates may want to work on one of the following two projects. 

Project 1: Machine Learning Molecular Dynamics.

The project involves the development and application of machine learning methods that enable a major boost of the time and length scales accessible to ab-initio/first principles molecular dynamics simulations. You will contribute to the development of novel work flows as well as to the training, testing and application of latest neural network methodologies. Applications will focus on the atomistic simulation of mineral oxide/liquid water interfaces that are of relevance to solar fuel production, decontamination of soil and geochemical transformations. The simulations will uncover the interfacial solvation structure, validated through comparison between computed and experimental sum-frequency vibrational spectroscopies, as well as the mechanism of chemical transformations at such interfaces, and how they are influenced by external electric fields and electrolyte composition. Access to high performance computing facilities including GPU clusters will be provided. Interested candidates may want to take a look at our recent work on machine learning molecular dynamics: 

https://www.nature.com/articles/s41467-024-52491-3    

Project 2: Non-adiabatic Molecular Dynamics.

Atomistic Simulation of electronically excited processes in molecules and materials is essential for our understanding of the working principles of emerging energy conversion technologies, e.g. solar cells and thermoelectrics made from organic materials. The overall aim of this project is to further develop our recently introduced non-adiabatic molecular dynamics simulation method, termed excitonic state-based surface hopping (X-SH). Applications in collaboration with experimental groups aim 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 aim of the simulations us to derive generally applicable guidelines for the design of improved organic materials. Interested candidates may want to take a look at our recent work:

 https://www.nature.com/articles/s41467-022-30308-5 & 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 languages (e.g. python) is a plus.  

The start date of the studentships is 1 October 2026.

For project 1, applications from students from the UK, EU and overseas are welcome. 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. Shortlisted applicants from the EU who do not have pre-settled status in the UK and shortlisted applicants from overseas countries have the opportunity to apply for an International Scholars Award for Doctoral Training that waives the difference between home and oversees fees.

For project 2, 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:

• A personal statement (500 words maximum) outlining
  • (i) your research experience,
  • (ii) which project you would like to work on (Project 1 or 2) and 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.
• Names, and email addresses of two academic or professional referees (at least one academic).

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 to project 1 or 2 from candidates from the UK and from EU with pre-settled status in the UK is 26th January 2026.

The closing date for applications to project 1 from candidates from the EU who do not have pre-settled status and from Overseas is 9^th January 2026.  

The PhD student working on Project 1 will become a member of the UCL Doctoral Training Centre (CDT) for Data Intensive Science, which administers the PhD studentship. If you apply to Project 1 please submit, in addition to the above, an application to the DTC by the above deadline following the instructions given here: 

Informal enquiries regarding both positions can be made to Jochen Blumberger by email, j.blumberger@ucl.ac.uk.

Advert information