PhD studentship in quantum materials simulation at Trinity College Dublin (O’Regan)

Applications are invited for a funded PhD studentship at the School of Physics at Trinity College Dublin, The University of Dublin, Ireland. The successful candidate will join the Quantum Theory of Materials Group under the supervision of Dr David O’Regan. See http://www.theoryofmaterials.com and https://www.tcd.ie/physics

PhD studentship

A PhD studentship is available for 4-year full-time study, covering tuition fees at the ‘EU level’ (this fee status here extends to EEA countries, Ukraine, the UK, and Switzerland) and providing an annual scholarship that currently stands at EUR 19,000. Expressions of interest for a possible 1-year MSc by research, with a similar annual scholarship, are also welcome. Autumn 2023 starts may be feasible, and there are also later options. We seek people who wish to contribute to a friendly team, who are self-motivated and enthusiastic, who like developing theory and/or code, and who in general have a taste for careful study. 

The topic is reasonably flexible within quantum materials simulation, depending on the preferences and career ambitions of the successful candidate. We are particularly interested in further developing one of our current research directions ‘self-correcting density-functional theory’. Here we use combinations of methods that allow for challenging interaction effects to be simulated with acceptable accuracy while maintaining relatively low cost and scaling, so that experimentally realistic disorder effects may also be included. Our approach is exemplified by recent contributions on a flat-plane condition enforcing formulation of DFT+U [1]; investigating first-principles Hund’s exchange and ligand-orbital corrections in total energy difference calculations [2]; high-throughput approaches to computing corrective parameters for DFT+U+J type functionals [3], and testing the performance of first-principles DFT+U+J to non-magnetic metal oxides [4]. New application cases of interest include certain high-performance battery electrodes, and materials platforms for quantum computing and sensing.

Requirements
• A completed (or soon to be completed) primary degree in physics or a nearby area such as astrophysics, chemistry, nanoscience, materials science, or applied mathematics. The equivalent of first-class honours (70%+) is normally expected, but applicants with lower averages will also be considered.

• Excellent spoken and written English, a self-starting approach to reporting and writing, a keen attention to detail, and impeccable integrity and standards.

• Courtesy and respect for all fellow students, collaborators and staff, irrespective of their disability, gender identity, sexuality, age, race, civil status, family status, nationality, ethnicity, cultural or socio-economic background.

• The desire to advance electronic structure theory at both a local community and global level, to take the risk and responsibility of carrying out adventurous and original research, and to actively develop one’s career.

• Prior experience with electronic structure calculations, or computational physics or chemistry, is considered advantageous but not essential. Likewise for high-performance computing, shell or python scripting, MPI programming in Fortran, Mathematica use, scientific graphics production, and LaTeX typesetting.  

How to apply
All communication concerning this opportunity should be sent to [email protected] with this subject line: PhD Studentship in Quantum Theory of Materials.

Applications should take the form of one single pdf document, comprising:
i. A curriculum vitae / résumé including a complete list of academic degree results and/or rankings, and any awards, distinctions or relevant any experience our research reports.
ii. (this one is most critical) A cover letter explaining your motivation for applying, and you career goals and plans.
iii. A sample of your own scientific writing, e.g. a paper or research thesis chapter.
iv. Contact details of two referees who are informed, willing, and available for contact in regards to your application.

The position will remain open until a suitable candidate is identified. A first round of application assessment will be carried out after a cut-off of Monday 7th August.

Dignity and respect summary

The University promotes, and is committed to supporting, a collegiate environment for its staff, students and other community members, which is free from discrimination on any of the nine equality grounds (gender, religion, age, civil status, family status, disability, sexual orientation, race or ethnicity, membership of the Traveller community), bullying, sexual harassment and other forms of harassment.

References

[1] A. C. Burgess, E. Linscott and D. D. O’Regan, Phys. Rev. B 107, L121115 (2023).       

[2] L. MacEnulty and D. D. O’Regan, https://arxiv.org/abs/2306.17148 (2023).                 

[3] G. C. Moore et al., https://arxiv.org/abs/2201.04213 (2022).                                                

[4] D. S. Lambert and D. D. O’Regan, Phys. Rev. Research 5, 013160 (2023).