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Electric field control of molecular magnets and qubits


   Department of Chemistry


About the Project

Quantum computing is proposed to have an enormous impact on secure communications and indeed some specific applications have already shown a quantum advantage over classical methods. Most commercial implementations use superconducting circuits or trapped ions as the base qubits, however molecule-based qubits offer a decided advantage for modularity, reproducibility and cost; if only a number of challenges can be overcome. One of these is the manipulation of the quantum states in molecules to implement quantum algorithms. This is currently performed using pulsed electron paramagnetic resonance (EPR) spectroscopy, which employs short microwave pulses to manipulate the states via the transient magnetic field. These experiments are invariably conducted on bulk samples, rather than individual molecules and hence this does not represent how such qubits would ideally be operated. Indeed, confining a microwave electromagnetic field to the scale of a single molecule is almost impossible. Hence, some recent work has been exploring how electric fields can be used to coherently manipulate the quantum states of molecules [1 – 3]. In this project, we will be exploring how electric-field control of quantum states can be designed into molecular qubits, in order to generate design principles for the next-generation of materials.

In the related field of single-molecule magnetism, where individual molecules can possess a magnetic memory and hence are proposed to miniaturize data storage to the nanoscale, the same problem arises: confining magnetic fields on the scale of single molecules is practically impossible, and thus switching of magnetic polarisation with an electric field would be advantageous. However, there have been no proposals on how to do this to-date. Hence, in this project we will also explore how electric-field control of the magnetic polarisation of single-molecule magnets might be achieved.

The successful candidate will join the multidisciplinary Chilton group in the Department of Chemistry at The University of Manchester, alongside five other PhD students, five post-docs and two masters students. The project will start by looking at electric field control in existing molecular qubits and single-molecule magnets, and move on to designing prototype molecules with improved performance. The successful candidate will: (i) learn periodic density-functional theory (DFT) methods and how to determine electric-field polarisation of molecular crystals, (ii) learn complete active space self-consistent field spin-orbit (CASSCF-SO) methods and how to calculate electric-field coupling, (iii) analyse the effect of electric-fields on magnetic states, and (iv) design new molecules with tailored electric-field coupling.

Equality, diversity and inclusion is fundamental to the success of The University of Manchester, and is at the heart of all of our activities. We know that diversity strengthens our research community, leading to enhanced research creativity, productivity and quality, and societal and economic impact. We actively encourage applicants from diverse career paths and backgrounds and from all sections of the community, regardless of age, disability, ethnicity, gender, gender expression, sexual orientation and transgender status.

We also support applications from those returning from a career break or other roles. We consider offering flexible study arrangements (including part-time: 50%, 60% or 80%, depending on the project/funder).

All appointments are made on merit.

Academic background of candidates 

Candidates should have, or be expect to obtain, a first class or upper-second class Masters-equivalent degree, specialising in Chemistry. Experience of computational chemistry would be advantageous, although training will be provided. You should be capable of working under your own initiative and working within a research team, so excellent communication and organisational skills are also required. Please submit a cover letter and CV with your application. The cover letter should describe your research interests and motivation for the proposed project in a short paragraph. For more information, see:

http://www.chemistry.manchester.ac.uk/study/postgraduate/researchdegrees/howtoapply/

Contact for further Information:

Dr Nicholas Chilton

www.nfchilton.com

@nfchilton (Twitter)


Funding Notes

This is a 3.5 Year funded PhD studentship, covering fees and stipend (£15,609 in 2021-22)
Open to UK applicants only

References

1 R. E. George, J. P. Edwards and A. Ardavan, Physical Review Letters, DOI: 10.1103/PhysRevLett.110.027601
2 F. Moro, D. Kaminski, F. Tuna, G. F. S. Whitehead, G. A. Timco, D. Collison, R. E. P. Winpenny, A. Ardavan and E. J. L. McInnes, Chemical Communications, 2014, 50, 91–93
3 J. Liu, J. Mrozek, A. Ullah, Y. Duan, J. J. Baldoví, E. Coronado, A. Gaita-Ariño and A. Ardavan, Nature Physics, DOI:10.1038/s41567-021-01355-4

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