David D. O’Regan

Trinity College — Canada

Physics and Astronomy · Physical Sciences

23h-index3.1kcitations94works5.92yr avg
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Research Topics

Advanced Chemical Physics Studies(30), Physics of Superconductivity and Magnetism(14), Spectroscopy and Quantum Chemical Studies(11), Molecular Junctions and Nanostructures(10), Machine Learning in Materials Science(10)

Publications94 total

Accurate bandgaps of photovoltaic kesterites from first-principles DFT+U
arXiv (Cornell University)·2025Open Access
Self‐Assembled Moiré Superlattices of Ti <sub>3</sub> C <sub>2</sub> T <i> <sub>x</sub> </i> MXene for Future Twistronic Applications (Adv. Sci. 45/2025)
Advanced Science·2025Open Access
Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials
The Journal of Chemical Physics·2025· 5 citedOpen Access
Icing a three-layer cake for predictive modelling of adsorption
Nature Chemistry·2025
Low‐Energy, Ultrafast Spin Reorientation at Competing Hybrid Interfaces with Tunable Operating Temperature
Advanced Materials·2025Open Access
Benchmarking total energies with Hund's J terms in Hubbard-corrected spin-crossover chemistry
arXiv (Cornell University)·2025Open Access
Self‐Assembled Moiré Superlattices of Ti <sub>3</sub> C <sub>2</sub> T <i> <sub>x</sub> </i> MXene for Future Twistronic Applications
Advanced Science·2025· 1 citedOpen Access
Exploring the interactions of ZDDP additive with hematite surfaces: a DFT+<i>U</i> study
Journal of Physics Condensed Matter·2025· 1 citedOpen Access
Molecular control of Spin Hall and Unidirectional Magnetoresistance in YIG/PtMn
2025· 2 citedOpen Access
Flat plane based double-counting free and parameter free many-body <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>DFT</mml:mi><mml:mo>+</mml:mo><mml:mi>U</mml:mi></mml:mrow></mml:math>
Physical review. B./Physical review. B·2024· 3 cited
Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2K
Journal of Chemical Theory and Computation·2024· 4 cited
Multiscale Design of Au-Based Alloys for Improved Plasmon Delivery and Nanoheating in Near-Field Transducers
arXiv (Cornell University)·2024Open Access
Flat-plane based double-counting free and parameter free many-body DFT+U
arXiv (Cornell University)·2024Open Access
Minimum tracking linear response Hubbard and Hund corrected Density Functional Theory in CP2K
arXiv (Cornell University)·2024Open Access
Tilted-Plane Structure of the Energy of Finite Quantum Systems
Physical Review Letters·2024· 5 cited
Facilities and practices for linear response Hubbard parameters U and J in Abinit
Electronic Structure·2024· 5 citedOpen Access
High-throughput determination of Hubbard <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> and Hund <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>J</mml:mi></mml:math> values for transition metal oxides via the linear response formalism
Physical Review Materials·2024· 74 citedOpen Access
Evaluation of first-principles Hubbard and Hund corrected DFT for defect formation energies in non-magnetic transition metal oxides
RSC Advances·2024· 6 citedOpen Access
Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J
Physical review. B./Physical review. B·2023· 10 cited
The convexity condition of density-functional theory
The Journal of Chemical Physics·2023· 12 citedOpen Access
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Frequent Co-authors

M. C. Payne(9), Gilberto Teobaldi(8), Nicholas D. M. Hine(6), Edward Linscott(6), Stefano Sanvito(5), Arash A. Mostofi(5), Daniel J. Cole(4), Okan K. Orhan(4), Glenn Moynihan(3), Cédric Weber(3), Karen E. Porter(3), David J. Beech(3), Gian‐Marco Rignanese(3), Andrew C. Burgess(3), Kuanysh Zhussupbekov(3), Ainur Zhussupbekova(3), Samuel Berman(3), I. V. Shvets(3), Lórien MacEnulty(3), Claudia Backes(2)