About the Project

This PhD project will advance next‑generation multiscale electronic structure methods by integrating machine‑learning models with hierarchical QM/QM techniques. You will develop new theory, create software, and apply your approaches to supported metal catalysts for CO2 reduction - contributing to UK efforts to achieving net zero, and to foundational advances in computational chemistry.

Background:

Electronic structure theory (EST) simulations underpin discovery in clean energy technologies, drug design, modern electronics, and more. They also provide essential data for developing accurate machine‑learning (ML) forcefields. However, high‑accuracy EST methods scale poorly with system size, motivating the development of multiscale strategies that retain accuracy while reducing computational cost.

Our group has recently developed several promising multiscale EST approaches. Our work includes:

Frameworks for sharing electronic‑structure data in-memory between software [1]
Hybrid machine-learning/electronic structure theory methodologies [2]
Interoperable software for hierarchical QM/QM simulations [3]

Although substantial progress has been made towards useable multiscale EST models, challenges remain in integrating ML‑based models into the QM/QM approach, evaluating energy/force derivatives, and applying these methods to societally important catalytic problems to showcase their potential.

Proposal:

This project will integrate ML‑based models of electronic structure with hierarchical QM/QM simulations, enabling fast and accurate modelling of complex catalytic systems.

You will:

Construct QM/QM models of supported metal catalysts for CO₂ reduction [4–5]
Integrate ML representations of density matrices with high‑accuracy EST methods
Develop new algorithms enabling stable, accurate multiscale simulations
Apply your methods to design principles in CO₂ valorisation catalysts
Validate predictions in collaboration with experimental partners

The project combines theory development, software engineering, and catalytic application, offering scope for significant skills development and high‑impact outputs.

Research Environment and Training:

You will join the Theory and Molecular Modelling Group at the Cardiff Catalysis Institute (CCI), led by Dr Andrew Logsdail (https://tamm-cci.github.io). The group is part of a broader computational modelling community at the CCI, composing ~25 researchers, providing a vibrant and support environment for the PhD.

Specific training will include:

Electronic structure theory and machine learning
Software development in modern scientific languages (e.g., Python)
High‑performance computing (HPC)
Heterogeneous catalytic chemistry

You will be empowered to present your work to a wide audience via conferences and workshops, to develop research ideas through supportive supervision, and to build research experience though close work with computational and experimental collaborators. This project provides a strong foundation for careers in computational chemistry, EST method development, machine learning, and quantum technologies.

References:

Academic criteria

We require applicants to have a 2.2 BSc or equivalent to be considered for PhD study.

If English is not your first language that you must fulfil our English Language criteria before the also start of your studies. Details of accepted English Language qualifications for admissions can be found here: English language requirements for postgraduate students - Study - Cardiff University

How to apply

Please complete an online application, stating the supervisor and project: https://www.cardiff.ac.uk/study/postgraduate/research/programmes/programme/chemistry

Cardiff University is committed to supporting and promoting equality and diversity and to creating an inclusive environment for all. We welcome applications from all members of the global community irrespective of age, disability, sex, gender identity, gender reassignment, marital or civil partnership status, pregnancy or maternity, race, religion or belief and sexual orientation.

We have a range of academics in the School of Chemistry, Cardiff University accepting applications from self-funded PhD students. A list of all our currently available research projects can be found here PhD project themes - School of Chemistry - Cardiff University

Funding Notes

This PhD post is open to self funded Home, EU and International students.

PhD in Chemistry: Theory and Algorithms for ML Integrated Multiscale Electronic Structure

Cardiff University

Cardiff, UK