Quantum chemistry targets for fault-tolerant simulation of catalytic decarbonisation

Some of the most important reactions for addressing climate change — from CO₂ reduction to nitrogen fixation — involve electrons in strongly correlated quantum states that classical computers cannot efficiently simulate. 

Identifying where and why classical methods break down, and formulating the problems a fault-tolerant quantum computer could solve in their place, is one of the most consequential challenges at the frontier of quantum chemistry.

In this project, you will investigate the electronic structure of catalytic systems relevant to the energy transition, characterise the computational bottlenecks that motivate quantum simulation, and develop the physically grounded problem formulations — Hamiltonians, active spaces, relevant observables — that bridge quantum chemistry and fault-tolerant quantum computing. 

You will help define what the next generation of quantum computers should be built to solve.

This project is hosted in the School of Chemistry and Molecular Biosciences at UQ, within the ARC Centre of Excellence in Quantum Biotechnology (QUBIC) and the Queensland Quantum Decarbonisation Alliance (QDA). 

You will join a research group working at the intersection of molecular photophysics, quantum chemistry, and quantum computing, embedded in a vibrant interdisciplinary community with connections to both fundamental science and industrial applications in the energy sector. You will also have a chance to work closely with PsiQuantum as an industry partner.

You will have access to UQ's high-performance computing facilities and quantum chemistry software packages for electronic structure and dynamics calculations.

Within this project, you will work in close collaboration with a PhD candidate in the School of Mathematics and Physics, whose work develops fault-tolerant quantum algorithms and resource estimates for the molecular targets your project constructs, ensuring that your chemical insight directly shapes the quantum computing research agenda.

This project is supported by the Research project scholarship.

Learn more about the Research project scholarship.

Your application will be assessed on a competitive basis.

We take into account your:

• previous academic record
• publication record
• honours and awards
• employment history.

A working knowledge of quantum chemistry or electronic structure theory would be of benefit to someone working on this project.

You will demonstrate academic achievement in the fields of theoretical and computational chemical physics and the potential for scholastic success.

A background or knowledge of computational chemistry methods, molecular modelling, or open quantum systems is highly desirable.

You must submit an expression of interest (EOI) by 26 September, 2026 26 September, 2026.

Before you apply

1. Check your eligibility for the Doctor of Philosophy (PhD).
2. Prepare your documentation.
3. If you have any questions about whether the project is suitable for your research interests, contact Kayla Warner (qda@uq.edu.au).

When you apply

To apply, submit an expression of interest (EOI) for the program. You don't need to apply separately for the project or scholarship. How to submit an EOI

In your EOI, complete the ‘Scholarship/Sponsorship’ section with the following details:

1. Are you applying for an advertised project: 'Yes'
2. Project: 'Research project scholarship'
3. Scholarship Code Listed in the Advertisement: DECARBONISATION-CAMPOS
4. Link to Scholarship Advertisement: https://study.uq.edu.au/study-options/phd-mphil-professional-doctorate/projects/quantum-chemistry-targets-fault-tolerant-simulation-catalytic-decarbonisation

Submit an EOI