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Dr. David O'Regan

Associate Professor (Physics)

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 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). Not much later, in 2014, he came to Trinity College Dublin to launch a research group. David is an Assistant Professor (tenured) in the School of Physics and a CRANN Institute Principal Investigator with an affiliation to the SFI AMBER Research Centre. 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. David's current roles include that of Director of Teaching & Learning (Undergraduate), Physics; Chair, School of Physics Teaching & Learning Committee; College Tutor, Member, School Executive Committee; Member, Trinity Undergraduate Studies Committee; Member, School Resumption of Activities Committee; Member, School Athena SWAN Committee, Member, Theoretical Physics Degree Course Committee. In recent 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.
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Alotibi S, Hickey BJ, Teobaldi G, Ali M, Barker J, Poli E, O'Regan DD, Ramasse Q, Burnell G, Patchett J, Ciccarelli C, Alyami M, Moorsom T, Cespedes O., Enhanced Spin-Orbit Coupling in Heavy Metals via Molecular Coupling., ACS Applied Materials & Interfaces, 13, (4), 2021, p5228-5234 , Journal Article, PUBLISHED  DOI
Zhussupbekov, Kuanysh, Walshe, Killian, Walls, Brian, Ionov, Andrei, Bozhko, Sergei I., Ksenz, Andrei, Mozhchil, Rais N., Zhussupbekova, Ainur, Fleischer, Karsten, Berman, Samuel, Zhilyaev, Ivan, O'Regan, David D., Shvets, Igor V., Surface Modification and Subsequent Fermi Density Enhancement of Bi(111), The Journal of Physical Chemistry C, 125, (10), 2021, p5549-5558 , Journal Article, PUBLISHED  DOI
Almohammed, Sawsan, K. Orhan, Okan, Daly, Sorcha, O'Regan, David D., Rodriguez, Brian J., Casey, Eoin, Rice, James H., Electric Field Tunability of Photoluminescence from a Hybrid Peptide-Plasmonic Metal Microfabricated Chip, JACS Au, 1, (11), 2021, p1987-1995 , Journal Article, PUBLISHED  DOI
Kenan Elibol, Clemens Mangler, David D. O'Regan, Kimmo Mustonen, Dominik Eder, Jannik C. Meyer, Jani Kotakoski, Richard G. Hobbs, Toma Susi, and Bernhard C. Bayer, Single Indium Atoms and Few-Atom Indium Clusters Anchored onto Graphene via Silicon Heteroatoms, ACS Nano, 15, (9), 2021, p14373-14383 , Journal Article, PUBLISHED
Prentice J.C.A., Aarons J., Womack J.C., Allen A.E.A., Andrinopoulos L., Anton L., Bell R.A., Bhandari A., Bramley G.A., Charlton R.J., Clements R.J., Cole D.J., Constantinescu G., Corsetti F., Dubois S.M.-M., Duff K.K.B., Escartin J.M., Greco A., Hill Q., Lee L.P., Linscott E., O'Regan D.D., Phipps M.J.S., Ratcliff L.E., Serrano A.R., Tait E.W., Teobaldi G., Vitale V., Yeung N., Zuehlsdorff T.J., Dziedzic J., Haynes P.D., Hine N.D.M., Mostofi A.A., Payne M.C., Skylaris C.-K., The ONETEP linear-scaling density functional theory program, Journal of Chemical Physics, 152, (17), 2020, Journal Article, PUBLISHED  DOI
Roychoudhury S, Sanvito S, O'Regan DD., Neutral excitation density-functional theory: an efficient and variational first-principles method for simulating neutral excitations in molecules., Scientific reports, 10, (1), 2020, p8947 , Journal Article, PUBLISHED  TARA - Full Text  DOI
Orhan, O.K., O'Regan, D.D., First-principles Hubbard U and Hund's J corrected approximate density functional theory predicts an accurate fundamental gap in rutile and anatase TiO2, Physical Review B, 101, (24), 2020, p245137-, Journal Article, PUBLISHED  DOI
Almohammed, S., Fularz, A., Zhang, F., Alvarez-Ruiz, D., Bello, F., O'Regan, D.D., Rodriguez, B.J., Rice, J.H., Flexing Piezoelectric Diphenylalanine-Plasmonic Metal Nanocomposites to Increase SERS Signal Strength, ACS Applied Materials and Interfaces, 12, (43), 2020, p48874-48881 , Journal Article, PUBLISHED  DOI
Rangel, T., Del Ben, M., Varsano, D., Antonius, G., Bruneval, F., da Jornada, F.H., van Setten, M.J., Orhan, O.K., O'Regan, D.D., Canning, A., Ferretti, A., Marini, A., Rignanese, G.-M., Deslippe, J., Louie, S.G., Neaton, J.B., Reproducibility in G0W0 calculations for solids, Computer Physics Communications, 255, 2020, p107242-, Journal Article, PUBLISHED  DOI
MacEnulty, Lórien, O'Regan, David D., Calculation of the Magnetostatic Energy in Spin Density Functional Theory, Journal of Undergraduate Reports in Physics, 30, (1), 2020, p100005 , Journal Article, PUBLISHED  DOI

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D. D. O'Regan, Force calculations in density-functional theory with extra challenges: Strongly-correlated materials, multi-centre constraints, and time-evolving basis sets, American Chemical Society Fall 2021 National Meeting & Exposition, Online and Atlanta, GA, U.S.A., 2021, Invited Talk, PRESENTED
D. D. O'Regan, The partner of the Hubbard U: interpretation of Hund's J in DFT+U methods, linear-response calculations for J, and the results to expect, EPFL THEOS Group & NCCR-MARVEL Seminar, Online and Lausanne, CH, 2021, Invited Talk, PRESENTED
D. Lambert and D. D. O'Regan, Systematic Evaluation of First Principles DFT+U+J Algorithms for the Fast and Accurate Modelling of Transition Metal Oxides, MRS Fall Meeting and Exhibit, Online and Boston, MA, U.S.A., 2021, Oral Presentation, PRESENTED
K. Elibol, C. Mangler, D. D. O'Regan, K. Mustonen, D. Eder, J. C. Meyer, J. Kotakoski, R. G. Hobbs, P. A. van Aken, T. Susi, and B. C. Bayer, Self-assembly and heteroatomic anchoring of single indium atoms and few-atom indium clusters on graphene, EUROMAT 2021, Online, 2021, Oral Presentation, PRESENTED
L. MacEnulty and D. D. O'Regan, On using an auxiliary magnetic charge density to calculate the magnetostatic dipole-dipole correction to spin-density functional theory (DFT), EUROMAT 2021, Online, 2021, Oral Presentation, PRESENTED
D. D. O'Regan, O. K. Orhan, G. Moynihan, E. B. Linscott, D. J. Cole, and G. Teobaldi, The partner of the Hubbard U: interpretation of Hund's J in DFT+U methods, Psi-k School "Bridging First-Principles Calculations and Effective Hamiltonians", Online, hosted by IIT Genova, IT, 2021, Oral Presentation, PRESENTED
D. D. O'Regan, O. K. Orhan, E. B. Linscott, G. Moynihan, and G. Teobaldi, A linear-response approach for first-principles Hund's J parameters: insights, oxides, and self-consistency, APS March Meeting, Online and Chicago, IL, U.S.A., 2021, Oral Presentation, PRESENTED
D. P. Gavin and D. D. O'Regan, Quantum-mechanical computational screening and design of resilient plasmonic alloys for ICT and sensing, AMBER ICT Theme Meeting, Trinity College Dublin, IE, 2021, Oral Presentation, PRESENTED
L. MacEnulty and D. D. O'Regan, Hubbard U and Hund's Coupling J Parameters from First Principles: Towards accurate Heisenberg exchange coupling parameters for NiO, QUOROM-V, Online, 2021, Poster, PRESENTED
L. MacEnulty and D. D. O'Regan, Calculation of the Magnetostatic Dipole-Dipole Correction to Periodic Spin-Density Functional Theory Using an Auxiliary Magnetic Charge Density, Materials Research Society (MRS) MRS Spring Meeting and Exhibit, Online, 2021, Poster, PRESENTED


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