About Lórien MacEnultyDespite having been named for the legendary Tolkien forest, Lórien's interests in silvology and arboriculture are inexcusably limited. Instead, physics and programming capture their attention these days, which is how they arrived at Trinity to research with qToM.
Lórien earned bachelor's degrees in physics, mathematics and news journalism from Drake University in Iowa, USA. Before digging into materials science, Lórien tested out a variety of computational subdisciplines, including atomic physics, elementary and non-elementary particle physics, as well as physics and philosophy. Check out their personal website for a list of their undergraduate science escapades.
Lórien served as Postgraduate Researcher Representative for the School of Physics, during which they proposed and ensured implementation of an initiative that provides free period products for all SoP constituents and convinced the SoP to raise the PG stipend to the highest level possible. They are also actively involved in the Postgraduate Workers Organization (PWO) and the Athena Swan committee at the SoP. In October 2022, having won the national finals, Lórien represented Ireland on the international stage as a finalist of the competition Ma Thèse en 180, where participants describe their research in three minutes and in French. Watch their performance here (time 1:56:25).
Lórien's ResearchFunded by Trinity's Provost PhD Project Awards, Lórien’s research pertains to ensuring the accurate description and prediction of material properties—such as total energies, band gaps and magnetism—using density functional theory (DFT). They utilize a variety of DFT programs to abet their scientific queries, notably Abinit, for which they are an active developer (check out their rennovated Linear Response utility LRUJ), and ONETEP. Lórien studies solid systems of environmentally sustainable technological relevance, including kesterite solar cells, lithium ion battery cathodes, transition metal oxides, MOFs with spin crossover applications, and Prussian Blue Analogues.
More technically, Lórien studies the first principles determination and functional behavior of particular mathematical mechanisms—the Hubbard U and Hund’s J parameters, designed to compensate for tenacious errors intrinsic to DFT as a theory—as functions of projectors.
- L. MacEnulty, D. D. O'Regan, "Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J", Phys. Rev. B 108, 24 (2023): 245137 | arXiv
- L. MacEnulty, D. D. O’Regan, "Calculation of the Magnetostatic Energy in Spin Density Functional Theory", JURP 29(1) 22-25 (2020).
About Andrew BurgessAndrew is a second year PhD student with a passion for renewable energy materials and DFT method development. He completed his undergraduate degree in physics and chemistry at Trinity where he also enjoyed rowing and volunteering with St. Vincent de Paul.
Andrew first joined qToM as a final year undergraduate student, where he completed a project on ‘Spin Contamination in Excitonic Density Functional Theory.’
In his spare time Andrew enjoys hiking and attempting to cook.
Andrew 's ResearchAndrew’s research focuses on the development of novel type Hubbard functionals, which are designed from first principles, to mitigate multi-electron self-interaction error and static correlation error from DFT calculations. The goal of this method development is the accurate prediction of the chemical and physical properties of renewable energy storage materials, specifically metal oxide-based cathodes.
Andrew’s DFT calculations are completed using the VASP and ONETEP coding packages. His research is funded by a Government of Ireland Postgraduate Scholarship.
- A. C. Burgess, E. Linscott and D. D. O’Regan, “DFT+U-Type Functional Derived to Explicitly Address the Flat Plane Condition,” Phys. Rev. B 107, 12 (2023): L121115
- A. C. Burgess, E. Linscott and D. D. O’Regan, “The tilted-plane structure of the energy of open quantum systems,” PrePrint: arXiv:2307.16003.
About David GavinDavid is a third year PhD candidate from County Mayo, in the west of Ireland. In 2019 he completed an undergraduate degree in Theoretical Physics at Trinity College Dublin, graduating with first class honors.
His undergraduate studies involved a research project as part of qToM called "An expedient method for calculating the Hubbard U and bare Hubbard U parameters from first principles." That experience further developed his interest in quantum materials research and inspired him to pursue a Ph.D. in the field.
When away from his desk, David likes to spend his time either playing or watching sports, with particular interest in golf, GAA and Formula One.
David's ResearchDavid’s research is centered on the computationally driven identification of next-generation plasmonic alloys for demanding use conditions. He employs first-principles DFT and many-body perturbation theory approaches to screen for potential materials and develop the methodology to carry out the search in a reliable and cost-effective manner. In pursuit of this goal, David has become an experienced user of several quantum-mechanical software packages, including Quantum ESPRESSO , ONETEP , and YAMBO.
His work is motivated by the need for new materials to be used in ICT, sensing and renewable energy technologies such as next-generation storage devices, biological sensors, and solar cells. David works as member of the AMBER centre funded by Science Foundation Ireland.
Check back soon for an up-to-date list.