Dr. David O'Regan

David completed his PhD at the Cavendish Laboratory, University of Cambridge, in 2011, after which he carried out post-doctoral research first there, and then at the École Polytechnique Fédérale de Lausanne (EPFL). In 2014, he came to Trinity College Dublin and founded what is now the Quantum Theory of Materials Group. David is an Associate Professor in the School of Physics, a CRANN Institute Principal Investigator with an affiliation to the SFI AMBER Research Centre, and a Fellow of Trinity College Dublin since 2022. David's research is dedicated to finding unexpected, innovative ways to transform the accuracy, efficiency, and applicability of theory and simulation software for understanding the material world using quantum mechanics. He is known for his work on simulating, from the electrons up, systems that are both spatially complex (e.g., disordered crystals or molecules) and harbour strong interactions that are beyond the predictive capacity of standard techniques. David is particularly known for his work on extending and refining the class of methods known as constrained DFT and DFT+U. David is actively involved in the development of linear-scaling density functional theory. Here, he implements and improve corrective approaches such as DFT+U, constrained DFT and DFT+DMFT in addition to researching new Wannierisation and time-propagation (TDDFT) algorithms. David maintains a long-term programme in the development of tractable and user-friendly methods moving beyond Kohn-Sham DFT, via the density-matrix and Green's function, not only for spectra but for energies and their derivatives. He's interested in magnetic and multiple-valence properties, generally, and optical, magneto-optical, and photoemission spectroscopies. A particular focus is placed on these properties as exhibited by transition-metal comprising materials, complexes, and nanostructures. David's recent grants and awards include the EPSRC-SFI Joint Funding of Research award, SFI AMBER II Funded Investigator status, an AMBER Director's Fund award, a Trinity Provost's PhD Project award, Irish Research Council postgraduate award mentorship, leadership of a competitively-awarded College infrastructure project, as well as research partnership with industry and sponsorship from Enterprise Ireland and the Royal Irish Academy. At Trinity, David has recently served as Director of Teaching & Learning (Undergraduate), Physics (3 years); Chair, School of Physics Teaching & Learning Committee; Member, Central Scholarship Committee (current); College Tutor (6 years); Member, School Executive Committee; Member, Trinity Undergraduate Studies Committee; Member, Institutional Academic Integrity Working Group; Member (current), School Athena SWAN Committee, Member (current), Theoretical Physics Degree Course Committee. In previous years he has served as School of Physics Examinations Coordinator; Chair, School of Physics Resumption of Teaching Steering Committee; CRANN seminar series Convenor; Coordinator of the School of Physics Summer Undergraduate Research Experience (SURE) programme, and as the Theoretical Physics Degree Coordinator in Physics.

  Advanced electronic materials   ATOMISTIC SIMULATION   BIOSCIENCE   CHIROPTICAL SPECTROSCOPY   COMPUTER MODELING AND SIMULATION   CONSTRAINED DENSITY-FUNCTIONAL THEORY   DENSITY-FUNCTIONAL THEORY   DYNAMICAL MEAN-FIELD THEORY   Functional Materials   HARD MAGNETIC MATERIALS   LINEAR-SCALING DENSITY-FUNCTIONAL THEORY   MAGNETIC MATERIALS   MANY-BODY PERTURBATION THEORY   MANY-BODY THEORY   MATERIALS SCIENCE   METALLOPROTEINS   nanoscience   Organometallic Chemistry   REDUCED DENSITY-MATRIX FUNCTIONAL THEORY   SEMICONDUCTOR DEVICES AND MATERIALS   Theoretical Physics   THEORETICAL SPECTROSCOPY   TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY