PhD Studentship: New Horizons in the Atomistic Simulation of Charge and Exciton Transport in Optoelectronic Materials

at UCL
Published December 23, 2022
Location London, United Kingdom
Category Machine Learning  
Job Type Scholarship  


New Horizons in the Atomistic Simulation of Charge and Exciton Transport in Optoelectronic Materials  

Applications are invited for a fully-funded 4-year PhD studentship 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 X-SH, a highly efficient non-adiabatic molecular dynamics programme for simulation of charge and excitation energy transport in optoelectronic materials.

You will contribute to the development of computer code, the calculation of electronic Hamiltonians for X-SH using (time-dependent) density functional theory ((TD)DFT) and active machine learning methods. You will apply X-SH to novel (opto-)electronic materials for flexible electronics, organic solar cells, and thermoelectric devices. Your calculations will allow us to explain and interpret high time resolution electronic spectroscopy as well as charge and exciton transport measurements on these materials at a molecular level and they will help us find design rules for the development of new optoelectronic materials with improved material properties.

X-SH is an extension of a non-adiabatic dynamics method we have recently developed, termed FOB-SH. Interested candidates are invited to take a look at recent publications for details

[1] and


The project will contribute to a user-friendly open software tool and will yield important guidelines for the design of next-generation materials that have the potential to transform carbon-neutral or even carbon-negative energy conversion technologies.

Highly motivated students from Physics, Chemistry or Materials Science Departments are strongly encouraged to apply for this post. Good knowledge in quantum mechanics and statistical mechanics and interest in writing computer code is expected. Some experience with molecular simulation and scripting languages (e.g., Python) is a plus. Informal enquiries regarding the vacancy can be made to Jochen Blumberger,

Please apply via the following website

choosing Project ID: 2228bd1135