PhD position: Applying Quantum Computing to Real Materials

Imperial College London

Closing date: 15 February 2021

The simulation of quantum materials and molecules have been identified as promising early applications of quantum computers due to the equivalence of entanglement and correlated electronic motion. The so-called era of Noisy Intermediate-Scale Quantum (NISQ) technology is just around the corner and promises universal quantum computing with 50–100 qubits that are capable of performing tasks beyond classical computers. However they are also limited by noise in the number of quantum gates that can be connected into a circuit to execute a given quantum algorithm. Nevertheless simulations of small molecules and simple models of materials have already been demonstrated on existing hardware.

This studentship aims to provide an exemplar of the application of NISQ computing to correlated electronic structure calculations of a prototypical semiconducting polymer used in optoelectronic devices. These deceptively simple materials require a theoretical description of electron correlation that goes beyond standard methods based on density-functional theory, and therefore offer the potential for quantum advantage. At the same time, the application of semiconducting polymers in light-emitting diodes, flexible displays, solar cells and field-effect transistors means that they are of significant industrial interest.

The project will apply emerging algorithms for quantum computers such as variational quantum eigensolvers to more realistic models of polymers and molecules parametrised by first-principles simulations on classical computers. Calculations may be performed on IBMQ facilities.

This 42-month studentship is funded by the Doctoral Training Partnership of the EPSRC UK Quantum Technology Hub in Computing & Simulation and will involve collaboration with a diverse and dynamic group of PhD students and postdoctoral researchers. Informal enquiries should be made to Peter Haynes at Applicants should have a Master’s degree (or equivalent) in the physical sciences at the equivalent of a UK First or Upper Second Class. We strongly encourage applications from under-represented groups.

The funding covers tuition fees at the UK student rate plus the standard maintenance stipend of £17,285 per annum (subject to an annual cost-of-living increase). Both UK and international students from outside the UK are encouraged to apply.

Applicants should submit the electronic application form, submitting a CV, transcripts, a cover letter and the information of two referees through the College’s application portal .

The prospectus, entry requirements and application form (under ‘how to apply’) are available at: Please contact Dr Alba Maria Matas Adams ( for further information on the application process. Information about the Department can be found at


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