University of Sussex - PhD Chemistry

EPSRC PhD in Chemistry: Development of tensor-structured methods for few-particle quantum systems (2022)

What you get

The PhD position is fully funded by EPSRC. Funding includes full UK or International tuition fees, a research training grant (£1,650 per annum) and a stipend at UKRI rates (currently £16,062pa) for 3.5 years.

Type of award

Postgraduate Research

PhD project

Development of tensor-structured methods for few-particle quantum systems

Tensor-structured numerical methods have emerged as a hot topic in scientific research as they have the potential to transform dramatically any field that requires computation using matrices due to the power of multilinear algebra, collapsing computational costs, and shrinking computational time. Within the physics and chemistry communities, a quantum chemistry revolution is being driven by the Density Matrix Renormalization Group (DMRG) methods. Within mathematics, a significant focus has been on developing tensor decomposition methods and tensor product approximations.

This interdisciplinary project will bring together these two scientific worlds to develop powerful new tensor-structured numerical methods capable of modelling extremely accurately few-particle Coulomb systems. When considering few-particle systems, it is possible to go beyond the standard approximations in conventional quantum chemistry and treat the correlated motion of electrons and nuclei on an equal footing. This provides high accuracy results and facilitates the calculation of more exotic systems involving muons (electron-like but heavier) or positrons (nuclear-like but lighter). Therefore, the aim of this project is to develop a new tensor-structured method for solving the time-independent Schrödinger equation for few particle systems by treating explicitly the correlated motion of all the particles, using the most appropriate tensor decompositions for high accuracy calculations.

The proposed research consists of three projects. The first is to develop the method by recasting the operators and wavefunctions in a suitable tensor format and then reducing the multi-dimensional tensors to a specific low-rank tensor network format. The second is to implement and optimise the method considering computation cost (CPU time, computer memory requirements, scaling, etc.) against accuracy (information loss due to low-rank tensor decomposition). Finally, the newly developed tensor-structured method will be used to study the behaviour of atomic systems at the critical point for stability.

Eligibility

Candidates must have or expect to obtain a minimum 2:1 undergraduate degree. An MSc degree will be advantageous. Your qualification should be in chemistry, mathematics, physics or a related subject area. You may also be considered for the position if you have other professional qualifications or experience of equivalent standing.

Candidates for whom English is not their first language will require an IELTS (or equivalent) score of 6.5 overall, with not less than 6.0 in any section.

Please check our Admissions page for further information: Chemistry PhD : University of Sussex

Deadline

How to apply

Please submit a formal application via How to apply for a PhD : PhD : Study with us : University of Sussex, and upload the following supporting documents:

• Personal Statement (no research proposal required),
• CV,
• BSc/MSc degree transcripts AND certificates,
• Two references on academic letterhead
• English language proficiency documentation if required.

On the application system select Programme of Study – PhD Chemistry, and September 2022 entry date. Please ensure you state 'EPSRC DTP 2022' in the funding section and state the supervisor’s name when prompted.

Contact us

For enquiries about the application process, contact Emma Chorley:

lifesci-rec@sussex.ac.uk 

 For enquiries about the project, contact Hazel Cox:

H.Cox@sussex.ac.uk