About the project
Quantum computing is a rapidly emerging technology that fundamentally changes the way we model materials, demands a re-thinking of algorithm design, and is poised to advance simulations in chemistry, physics and biology. The novel and interdisciplinary field of material simulations 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.
In this PhD project, you will dive into the world of quantum computing for chemistry with a specific focus on designing and applying quantum algorithms for ultrafast dynamics of molecules. You will develop classic and quantum computing code together with senior researchers and your PI, learn about ultrafast dynamics in chemistry from the classic approach, simulate classic and quantum computing experiments and finally run your newly developed algorithms and code for the first time on actual quantum computing hardware.
Depending on your background and interests, various project pathways can be explored. This includes:
a) Semi-classical dynamics using electronic structure theory for quantum computer. Ref. [1,2,3]
b) Quantum dynamics on quantum computer for attosecond science. Ref. [4,5]
c) (Early) fault-tolerant algorithms based on time evolution.
d) Property prediction with quantum phase estimation.
Candidates are welcome to propose their own ideas withing these project areas and the general application of quantum computing to chemistry, that will be developed together with their supervisor.
The specific project will be tailored to your expertise and interests. The project will include an introduction phase to teach you the necessary chemistry or dynamics or quantum computing basics depending on your needs. Therefore, candidates with a wide range of scientific backgrounds will be considered. The most important qualifications are coding experience (preferred in python), solid mathematics for science background, and previous exposure to any kind of algorithm development/implementation. Optional qualifications include method/algorithm development in 2nd quantization, quantum chemistry, quantum dynamics, attosecond science, quantum information, or quantum computing.
The project will be in collaboration with the Danish quantum project HQC2 and you will have the option to spend up to 3 months in Denmark (Copenhagen or Odense).
Additionally, you can join the training programme of the Centre for Doctoral Training in Quantum Technology Engineering.
Related publications from the group:
[1] doi.org/10.48550/arXiv.2408.09308
[2] doi.org/10.1021/acs.jctc.3c01402
[3] doi.org/10.1038/s41566-024-01436-9
[4] doi.org/10.3389/fchem.2022.942633
[5] doi.org/10.1088/1361-6455/acc4fa
If you wish to discuss any details of the project informally, please contact Dr Karl Michael Ziems (K.M.Ziems@soton.ac.uk).
