David O'Regan
Assistant Professor, Physics
Biography
I completed my PhD at the Cavendish Laboratory, University of Cambridge in 2011, after which I carried out post-doctoral research there, and then at the École Polytechnique Fédérale de Lausanne (EPFL), Switzerland. I am now Assistant Professor in Condensed Matter Theory at TCD's School of Physics.
Publications and Further Research Outputs
Peer-Reviewed Publications
Linda A. Zotti, S. Sanvito, and David D. O'Regan, A simple descriptor for energetics at fcc-bcc metal interfaces, Materials & Design, 142, 2018, p158 - 165
Emilio Artacho and David D. O'Regan, Quantum mechanics in an evolving Hilbert space, Physical Review B, 95, (11), 2017, p5155
Glenn Moynihan, Stefano Sanvito, and David D. O'Regan, Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials, 2D Materials, 4, (4), 2017, p045018
Glenn Moynihan, Gilberto Teobaldi, and David D. O'Regan, Inapplicability of exact constraints and a minimal two-parameter generalization to the DFT+$U$ based correction of self-interaction error, Physical Review B, 94, (22), 2016, p220104(R)
David H. P. Turban, Gilberto Teobaldi, David D. O'Regan, and Nicholas D. M. Hine, Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT, Physical Review B, 93, (16), 2016
D. D. O'Regan and G. Teobaldi, Optimization of constrained density functional theory, Physical Review B, 94, (3), 2016
Hanlon D, Backes C, Doherty E, Cucinotta CS, Berner NC, Boland C, Lee K, Harvey A, Lynch P, Gholamvand Z, Zhang S, Wang K, Moynihan G, Pokle A, Ramasse QM, McEvoy N, Blau WJ, Wang J, Abellan G, Hauke F, Hirsch A, Sanvito S, O'Regan DD, Duesberg GS, Nicolosi V, Coleman JN, Liquid exfoliation of solvent-stabilized few-layer black phosphorus for applications beyond electronics., Nature communications, 6, 2015, p8563
Teobaldi, Gilberto, Morgan, Benjamin J., Regan, David D. O., Hine, Nicholas D., Mostofi, Arash A., Subspace-corrected functionals for linear-scaling density functional theory simulation of extended energy storage interfaces, Abstracts of Papers of the American Chemical Society, 248, 2014
Weber, C., Cole, D.J., O'Regan, D.D., Payne, M.C., Renormalization of myoglobin-ligand binding energetics by quantum many-body effects, Proceedings of the National Academy of Sciences of the United States of America, 111, (16), 2014, p5790-5795
Weber, C., O'Regan, D.D., Hine, N.D.M., Littlewood, P.B., Kotliar, G., Payne, M.C., Importance of many-body effects in the kernel of hemoglobin for ligand binding, Physical Review Letters, 110, (10), 2013
Heiss, M., Fontana, Y., Gustafsson, A., Wüst, G., Magen, C., O'Regan, D.D., Luo, J.W., Ketterer, B., Conesa-Boj, S., Kuhlmann, A.V., Houel, J., Russo-Averchi, E., Morante, J.R., Cantoni, M., Marzari, N., Arbiol, J., Zunger, A., Warburton, R.J., Fontcuberta I Morral, A., Self-assembled quantum dots in a nanowire system for quantum photonics, Nature Materials, 12, (5), 2013, p439-444
O'Regan, D.D., Hine, N.D.M., Payne, M.C., Mostofi, A.A., Linear-scaling DFT+U with full local orbital optimization, Physical Review B - Condensed Matter and Materials Physics, 85, (8), 2012
O'Regan, D. D., Oregan, D. D., Tensorial Aspects of Calculating Hubbard U Interaction Parameters, Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems, 2012, p171-197
O'Regan, D. D., Oregan, D. D., Linear-Scaling DFT plus U for Large Strongly-Correlated Systems, Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems, 2012, p37-63
O'Regan, D. D., Oregan, D. D., An Introduction to Linear-Scaling Ab Initio Calculations, Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems, 2012, p1-35
O'Regan, D. D., Dubois, S. M. M., Umari, P., Haynes, P. D., Report on Workshop: "Efficient localised orbitals for large systems, strong correlations and excitations", Psi-k Network Newsletter, 113, 2012, p11---24
O'Regan, D. D., Oregan, D. D., Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems Discussion and Conclusion, Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems, 2012, p199-202
Cole, D.J., O'Regan, D.D., Payne, M.C., Ligand discrimination in myoglobin from linear-scaling DFT+ U, Journal of Physical Chemistry Letters, 3, (11), 2012, p1448-1452
Cole, D. J., O'Regan, D. D., Lee, L. P., Chau, P. L., Skylaris, C. K., Payne, M. C., Biomolecular simulation with the linear-scaling DFT code ONETEP, Abstracts of Papers of the American Chemical Society, 243, 2012, p1
O'Regan, D. D., Oregan, D. D., A Numerical Study of Geometric Corrections for Representation Optimisation, Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems, 2012, p151-169
O'Regan, D. D., Oregan, D. D., Geometric Aspects of Representation Optimisation, Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems, 2012, p125-149
Weber, C., O'Regan, D.D., Hine, N.D.M., Payne, M.C., Kotliar, G., Littlewood, P.B., Vanadium dioxide: A peierls-mott insulator stable against disorder, Physical Review Letters, 108, (25), 2012
O'Regan, D.D., Payne, M.C., Mostofi, A.A., Generalized Wannier functions: A comparison of molecular electric dipole polarizabilities, Physical Review B - Condensed Matter and Materials Physics, 85, (19), 2012
O'Regan, D.D., Payne, M.C., Mostofi, A.A., Subspace representations in ab initio methods for strongly correlated systems, Physical Review B - Condensed Matter and Materials Physics, 83, (24), 2011
O'Regan, D.D., Hine, N.D.M., Payne, M.C., Mostofi, A.A., Projector self-consistent DFT+U using nonorthogonal generalized Wannier functions, Physical Review B - Condensed Matter and Materials Physics, 82, (8), 2010