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Tá Gaeilge agam. Tá Gaeilge agam.       
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Professor David O'Regan

Professor In (Physics)
LLOYD INSTITUTE
Tá Gaeilge agam. Tá Gaeilge agam.       
Profile Photo

Professor David O'Regan

Professor In (Physics)
LLOYD INSTITUTE

 David.O.Regan@tcd.ie

 3531896 3138


David is a Professor in Physics at Trinity College Dublin, The University of Dublin. David leads the Quantum Theory of Materials research group at Trinity. He was elected as a Fellow of the College in 2022. David is also a Principal Investigator at CRANN Institute, with an affiliation to the SFI AMBER Research Centre. David previously completed his PhD at the Cavendish Laboratory, University of Cambridge, after which he carried out post-doctoral research first there, and then at the École Polytechnique Fédérale de Lausanne (EPFL). 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. David is particularly known for his work on extending and refining the class of methods known as constrained DFT and DFT+U. Some of his recent work centres around developing improved formulations for first-principles calculation of Hubbard parameters, the interpretation of the calculated J parameter as an quantifier of localised static correlation error, and the development of exactified (double-counting free) DFT+U type functionals based on exact conditions such as the flat-plane condition. David is also 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. He is involved in the development of linear-scaling density functional theory methods. He is 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 heterostructures. 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 EDI 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
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MacEnulty L., de Mendonca J.P.A., Poloni R., O'Regan D.D., Failure of Hund's J in Contemporary DFT+U+J: Insights from Spin-Crossover Fe(II) Complexes, Journal of chemical theory and computation, 22, (1), 2026, p240 - 256, p240-256 , Journal Article, PUBLISHED  DOI
Sarpa D., O'Regan D.D., Bakolas V., Procelewska J., Franke J., Roedel P., Wolf M., Skylaris C.-K., Exploring the interactions of ZDDP additive with hematite surfaces: a DFT+U study, Journal of Physics Condensed Matter, 37, (19), 2025, Journal Article, PUBLISHED  DOI
Zhussupbekov, Kuanysh and Cabero del Hierro, Andrea and Berman, Samuel and Spurling, Dahnan and Zhussupbekova, Ainur and Ippolito, Stefano and O'Regan, David D. and Shvets, Igor and Gogotsi, Yury and Nicolosi, Valeria, Self-Assembled Moiré Superlattices of Ti3C2Tx MXene for Future Twistronic Applications, Advanced Science, 2025, Notes: [Cited by: 0], Journal Article, PUBLISHED  DOI
Ozdemir S., Rogers M., Strohsack J., Vasili H.B., Valvidares M., Haddadi T., Harikumar P., O'Regan D., Teobaldi G., Moorsom T., Ali M., Burnell G., Hickey B.J., Mertelj T., Cespedes O., Low-Energy, Ultrafast Spin Reorientation at Competing Hybrid Interfaces with Tunable Operating Temperature, Advanced Materials, 37, (42), 2025, Journal Article, PUBLISHED  DOI
O'Regan, David D., Icing a three-layer cake for predictive modelling of adsorption, Nature Chemistry, 17, (11), 2025, p1634-1635 , Journal Article, PUBLISHED  DOI
Verstraete M.J., Abreu J., Allemand G.E., Amadon B., Antonius G., Azizi M., Baguet L., Barat C., Bastogne L., Bejaud R., Beuken J.-M., Bieder J., Blanchet A., Bottin F., Bouchet J., Bouquiaux J., Bousquet E., Boust J., Brieuc F., Brousseau-Couture V., Brouwer N., Bruneval F., Castellano A., Castiel E., Charraud J.-B., Clerouin J., Cote M., Duval C., Gallo A., Gendron F., Geneste G., Ghosez P., Giantomassi M., Gingras O., Gomez-Ortiz F., Gonze X., Goudreault F.A., Gruneis A., Gupta R., Guster B., Hamann D.R., He X., Hellman O., Holzwarth N., Jollet F., Kestener P., Lygatsika I.-M., Nadeau O., MacEnulty L., Marazzi E., Mignolet M., O'Regan D.D., Outerovitch R., Paillard C., Petretto G., Ponce S., Ricci F., Rignanese G.-M., Rodriguez-Mayorga M., Romero A.H., Rostami S., Royo M., Sarraute M., Sasani A., Soubiran F., Stengel M., Tantardini C., Torrent M., Trinquet V., Vasilchenko V., Waroquiers D., Zabalo A., Zadoks A., Zhang H., Zwanziger J., Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials, Journal of Chemical Physics, 163, (16), 2025, Journal Article, PUBLISHED  DOI
Burgess, Andrew C., O'Regan, David D., Flat plane based double-counting free and parameter free many-body DFT+U, Physical Review B, 110, (20), 2024, Notes: [Selected as an 'Editor's Suggestion'.], Journal Article, PUBLISHED  DOI
Chai, Ziwei, Si, Rutong, Chen, Mingyang, Teobaldi, Gilberto, O;Regan, David D., Liu, Li-Min, Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2K, Journal of Chemical Theory and Computation, 20, (20), 2024, p8984-9002 , Journal Article, PUBLISHED  DOI
Moore G.C., Horton M.K., Linscott E., Ganose A.M., Siron M., O'Regan D.D., Persson K.A., High-throughput determination of Hubbard U and Hund J values for transition metal oxides via the linear response formalism, Physical Review Materials, 8, (1), 2024, Journal Article, PUBLISHED  DOI
MacEnulty L., Giantomassi M., Amadon B., Rignanese G.-M., O'Regan D.D., Facilities and practices for linear response Hubbard parameters U and J in Abinit, Electronic Structure, 6, (3), 2024, Journal Article, PUBLISHED  DOI
  

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D. D. O'Regan, The DFT+U method for strongly-correlated and mixed-valence systems, ONETEP Masterclass 2024, Rutherford Appleton Laboratory, UK, 2024, Invited Talk, PRESENTED
D. D. O'Regan, Towards cost-effective correction of self-interaction and static correlation error on subspaces, Burke Theory Group meeting talk, Online, hosted by UC Irvine, 2024, Invited Talk, PRESENTED
K. Zhussupbekov, A. Cabero del Hierro, S. Berman, D. Spurling, A. Zhussupbekova, D. O'Regan, I. Shvets, and V. Nicolosi, Self-assembled Moiré superstructure of MXene, MRS Spring Meeting and Exhibit, Seattle, USA, 2024, Oral Presentation, PRESENTED
A. C. Burgess, E. Linscott, and D. D. O'Regan, A first-principles DFT+U functional for the flat-plane condition robust against stringent test cases, American Physical Society March Meeting, Minneapolis, USA, 2024, Oral Presentation, PRESENTED
A. C. Burgess, E. Linscott, and D. D. O'Regan, Tilted Plane Condition on the Energy of Finite Fermionic Systems, Progress in Ensemble Density Functional Theory: Opportunities and Challenges, Durham, UK, 2024, Oral Presentation, PRESENTED
L. MacEnulty and D. D. O'Regan, Assessing the reliability and comparability of first-principles DFT+U total-energies via Heisenberg parameters for NiO, ACS Spring 2024 National Meeting and Exposition, New Orleans, USA, 2024, Oral Presentation, PRESENTED
S. Bhandary, E. Poli, G. Teobaldi, and D. D. O'Regan, Dynamical screening of the local spin moments at metal-molecule spintronic interfaces, ACS Spring 2024 National Meeting and Exposition, New Orleans, USA, 2024, Oral Presentation, PRESENTED
D. S. Lambert and D. D. O'Regan, First-principles DFT+U+J approach to metal oxide simulation: TiO2, ZrO2, HfO2, Cu2O and ZnO, ACS Spring 2024 National Meeting and Exposition, New Orleans, USA, 2024, Oral Presentation, PRESENTED
A. C. Burgess, E. Linscott, and D. D. O'Regan, Towards exactified DFT+U total energies via the flat plane condition: the BLOR functional, ACS Spring 2024 National Meeting and Exposition, New Orleans, USA, 2024, Oral Presentation, PRESENTED
L. MacEnulty, J.P.A. de Mendonça, R. Poloni, and D. D. O'Regan, Breakdown and potential remedies for DFT+U total energy differences and linear-response parameter calculations in spin-crossover complexes, ACS Fall Meeting 2024, Denver, USA, 2024, Oral Presentation, PRESENTED

  


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