Algorithm development for molecular simulations on quantum computers

About the Project

Supervisors:

Karl Michael Ziems K.M.Ziems@soton.ac.uk

This project, within the EPSRC Centre for Doctoral Training in Quantum Technology Engineering at the University of Southampton (https://qte.ac.uk), carries a UKRI TechExpert enhanced annual stipend around £31k for UK students. While researching the project outlined below you will also receive substantial training in scientific, technical, and commercial skills.

Project Description:

Dive into the fascinating world of quantum computing by developing new algorithms for molecular simulations and running your algorithms on actual quantum hardware. Your interest and background shapes the project with a focus on quantum chemistry inspired method development, algorithms enabling ultrafast dynamics, or quantum error mitigation schemes.

Quantum computing is poised to be the next big emerging technology with the potential to fundamentally change our capabilities to model materials and thus impact discoveries in chemistry, physics, and biology. The necessity to completely re-think our algorithm design and adapt to new architecture operating around superposition and entanglement makes it a high-impact, interdisciplinary, and exciting field of study. Material simulation on quantum computers is not just a hot academic topic but is also addressed by start-ups, traditional industry, and policymakers, with a growing demand for talent from academia. This project aims to develop quantum algorithms enabling molecular simulations on quantum computers. You will derive new methods, develop classic and quantum computing code together with senior researchers and your PI, simulate experiments and finally run your newly developed algorithms on actual quantum hardware. Depending on your background and interests, various project pathways can be explored, including electronic structure theory [1,2,3], quantum or semi-classical dynamics [4,5,6], efficient quantum simulations [7], (early) fault-tolerant algorithms based on time evolution, or quantum error mitigation schemes [1]. Candidates with a wide range of scientific backgrounds will be considered. Most important qualifications are coding experience (preferably python), solid mathematics for science background, and previous exposure to any kind of algorithm development/implementation. Optional experiences include method/algorithm development in 2nd quantization, quantum chemistry, quantum dynamics, or quantum information/computing. An optional stay in Denmark is possible via collaboration with the Danish quantum project HQC2. [1] doi.org/10.1039/D4SC05839A [2] doi.org/10.1021/acs.jctc.3c01402 [3] doi.org/10.1021/acs.jctc.5c00893 [4] doi.org/10.1038/s41566-024-01436-9 [5] doi.org/10.3389/fchem.2022.942633 [6] doi.org/10.1088/1361-6455/acc4fa [7] doi.org/10.1063/5.0278717

For more information, please contact the supervisor: Karl Michael Ziems K.M.Ziems@soton.ac.uk

Entry Requirements:

Undergraduate degree (at least UK 2:1 honours degree, or international equivalent).

Closing Date:

31 July 2026. International applicants must apply before 31 March 2026.

Funding:

See funding notes below.

How to Apply:

Please apply via the online portal and select:

• Programme type: Research
• Academic year: 2026/27
• Full time or part time
• Faculty: Engineering and Physical Sciences

Search for programme PhD Quantum Tech Eng

Please add the name of the supervisor in section 2 of the application.

Applications should include:

• your CV (resumé)
• 2 academic references
• degree transcripts/ certificates to date
• English language qualification (if applicable)

We are committed to promoting equality, diversity, and inclusivity and give full consideration to applicants seeking part-time study. The University of Southampton takes personal circumstances into account, has onsite childcare facilities, is committed to sustainability and has been awarded the Platinum EcoAward.

Funding Notes

Funding on a competitive basis.

UK students receive a 4-year UKRI TechExpert tax-free stipend around £31k per year (UKRI minimum +10k); studentships at the UKRI base rate are available for EU and Horizon Europe students and International students. Overseas students who have or are seeking external funding are welcome to apply.