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Quantum Chemistry in Phase Space

  • Full or part time
  • Application Deadline
    Applications accepted all year round
  • Self-Funded PhD Students Only
    Self-Funded PhD Students Only

Project Description

We have recently shown how to construct phase space representations (Wigner functions) of heterogeneous quantum systems that leads to a new capability in the visualization of quantum states of atoms and molecules. This method allows us to display quantum spatial and spin degrees of freedom the first time. This is important as there is growing recognition that quantum phenomena such as entanglement affect the physical characteristics, and chemistry, of atoms and molecules and our approach enables visualisation of such phenomena. Indeed, our visualizations are sufficiently accessible that those with a non-technical background can gain an appreciation of subtle quantum properties of atomic and other systems.

In this PhD you will seek to extend our foundational work and, together with computational quantum chemistry, explore applications of our phase-space representation to understanding fundamental aspects of theoretical atomic physics and chemistry not available with current techniques. These are concerned with the electron shell structure of atoms, electron pairing during chemical bonding, and spin-orbit interactions involved in Russell-Saunders coupling.

Links to find out more
Visualizing entanglement in atoms and molecules
https://arxiv.org/abs/1809.05431

Entry requirements

Applicants should have, or expect to achieve, at least a 2:1 Honours degree (or equivalent) in Physics, Chemistry and/or Mathematics.

A relevant Master's degree and / or experience in one or more of the following will be an advantage: Computational Quantum Chemistry, Computer Programming, Atomic and Molecular Physics.

All students must also meet the minimum English Language requirements: https://www.lboro.ac.uk/international/apply/english-language-requirements/

How to apply

All applications are made online, please select the school/department name under the programme name section and include the quote reference number: PH/ME-Un1/2019

https://www.lboro.ac.uk/study/postgraduate/apply/research-applications/

Funding Notes

This is an open call for candidates who are sponsored or who have their own funding. If you do not have funding, you may still apply, however Institutional funding is not guaranteed. Outstanding candidates (UK/EU/International) without funding will be considered for funding opportunities which may become available in the School.

References

K. Boguslawski and P. Tecmer, Orbital entanglement in quantum chemistry, International Journal of Quantum Chemistry 115, 1289 (2015).

J. S. Dehesa, T. Koga, R. J. Yáñez, A. R. Plastino, and R. O. Esquivel, Quantum entanglement in helium, Journal of Physics B: Atomic, Molecular and Optical Physics 45, 015504 (2012).

R. O. Esquivel, N. Flores-Gallegos, M. Molina-Esp ́ıritu, A. R. Plastino, J. C. Angulo, J. Antolìn, and J. S. Dehesa, Quantum entanglement and the dissociation process of diatomic molecules, Journal of Physics B: Atomic, Molecular and Optical Physics 44, 175101 (2011).

J. L. Miller, An unexpected spin flip alters the course of a chemical reaction, Physics Today 72, 14 (2019).

J. P. Zobel, J. J. Nogueira, and L. González, Mechanism of ultrafast intersystem crossing in 2-nitronaphthalene, Chemistry - A European Journal 24, 5379 (2018).

H. Li, A. Kamasah, S. Matsika, and A. G. Suits, Inter-system crossing in the exit channel, Nature Chemistry 11, 123 (2019).

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