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Trinity College Dublin, The University of Dublin

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Publications

  • O. K. Orhan and D. D. O’Regan, “TDDFT+U: Hubbard corrected density-functional theory in the excited-state regime”, submitted (2017). arXiv.
  • G. Moynihan, G. Teobaldi, and D. D. O’Regan, “A self-consistent ground-state formulation of the first-principles Hubbard U parameter validated on one-electron self-interaction error”, submitted (2017).
  • E. Artacho and D. D. O’Regan, “Quantum mechanics in an evolving Hilbert space”, Phys. Rev. B 95, 115155 (2017), an “Editor's Suggestion”. Online Journal . arXiv.
  • G. Moynihan, G. Teobaldi, and D. D. O’Regan, “Inapplicability of exact constraints and a minimal two-parameter generalization to the DFT+U based correction of self-interaction error”, Phys. Rev. B 94, 220104(R) (2016). Online Journal . arXiv .
  • L. Tesi, A. Lunghi, M. Atzori, E. Lucaccini, L. Sorace, F. Totti and R. Sessoli, “Giant spin–phonon bottleneck effects in evaporable vanadyl-based molecules with long spin coherence”, Dalton Trans., 2016, 45, 16635-16643. Online Journal .
  • A. Lunghi and F. Totti, "The Role of Anisotropic Exchange in Single Molecule Magnets: A CASSCF/NEVPT2 Study of the Fe4 SMM Building Block [Fe2(OCH3)2(dbm)4] Dimer”, Inorganics 2016, 4(4), 28. Online Journal .
  • D. D. O’Regan and G. Teobaldi, “Optimization of constrained density functional theory”, Phys. Rev. B 94, 035159 (2016). Online Journal . arXiv.
  • G. Fernandez Garcia, A. Lunghi, F. Totti, and R. Sessoli, “Toward Mesoscale Properties of Self-Assembled Monolayers of SMM on Au (111): An Integrated Ad Hoc FF and DFT Study”, J. Phys. Chem. C, 2016, 120 (27), pp 14774–14781. Online Journal.
  • D. H. P. Turban, G. Teobaldi, D. D. O’Regan, and N. D. M. Hine , “Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT”, Phys. Rev. B 93, 165102 (2016). Online Journal. arXiv.
  • D. Hanlon, C. Backes, E. Doherty, C. S. Cucinotta, N. C. Berner, C. Boland, K. Lee, A. Harvey, P. Lynch, Z. Gholamvand, S. Zhang, K. Wang, G. Moynihan, A. Pokle, Q. M. Ramasse, N. McEvoy, W. J. Blau, J. Wang, G. Abellan, F. Hauke, A. Hirsch, S. Sanvito, D. D. O’Regan, G. S. Duesberg, V. Nicolosi, and J. N. Coleman, “Liquid exfoliation of solvent-stabilised black phosphorus: applications beyond electronics”, Nature Communications, 6, 8563 (2015). Online Journal. arXiv.
  • C. Weber, D. J. Cole, D. D. O’Regan, and M. C. Payne, “Renormalization of myoglobin-ligand binding energetics by quantum many-body effects”, Proc. Natl. Acad. Sci. USA, 2014 111 (16) 5790-5795. Online Journal. arXiv.
  • C. Weber, D. D. O’Regan, N. D. M. Hine, P. B. Littlewood, G. Kotliar, and M. C. Payne, “Importance of many body effects in the kernel of hemoglobin for ligand binding”, Phys. Rev. Lett., 110, 106402 (2013). Online Journal. arXiv.
  • M. Heiss, Y. Fontana, A. Gustafsson, G. Wüst, C. Magen, D. D. O’Regan, J. W. Luo, B. Ketterer, S. Conesa-Boj, A. V. Kuhlmann, J. Houel, E. Russo-Averchi, J. R. Morante, M. Cantoni, N. Marzari, J. Arbiol, A. Zunger, R. J. Warburton, and A. Fontcuberta i Morral, “Self-assembled quantum dots in a nanowire system for quantum photonics”, Nature Materials, 12, 439– 444(2013). Online Journal.
  • D. D. O'Regan, “Optimised projections for the ab initio simulation of large and strongly correlated systems”, Springer, Berlin, Heidelberg, (2012), 1st Ed., Springer Theses XVI, 225p., ISBN 978-3-642-23237-4. Online Journal.
  • C. Weber, D. D. O’Regan, N. D. M. Hine, M. C. Payne, G. Kotliar, and P. B. Littlewood, “Vanadium dioxide : A Peierls-Mott insulator stable against disorder”, Phys. Rev. Lett. 108, 256402 (2012). Online Journal. arXiv.
  • D. D. O’Regan, M. C. Payne, and A. A. Mostofi, “Generalized Wannier functions: a comparison of molecular electric dipole polarizabilities”, Phys. Rev. B 85, 193101 (2012). Online Journal. arXiv.
  • D. J. Cole, D. D. O’Regan, and M. C. Payne, “Ligand Discrimination in Myoglobin from Linear- Scaling DFT+U”, J. Phys. Chem. Lett 3, 1448 (2012). Online Journal. arXiv.
  • D. D. O’Regan, N. D. M. Hine, M. C. Payne, and A. A. Mostofi, “Linear-scaling DFT+U with full local orbital optimization”, Phys. Rev. B 85, 085107 (2012). Online Journal. arXiv.
  • D. D. O’Regan, S. M.-M. Dubois, P. Umari, and P. D. Haynes, Report on the CECAM/ESF-Psi-k Workshop “Efficient localised orbitals for large systems, strong correlations and excitations”, Cambridge, 2-5 July 2012, Psi-k Newsletter 113 (October 2012). Online Journal.
  • D. D. O'Regan, M. C. Payne, and Arash A. Mostofi, “Subspace representations in ab initio methods for strongly correlated systems”, Phys. Rev. B 83, 245124 (2011). Online Journal. arXiv.
  • D. D. O'Regan, N. D. M. Hine, A. A. Mostofi, and M. C. Payne, “Projector self-consistent DFT+U using nonorthogonal generalized Wannier functions”, Phys. Rev. B 82, 081102(R) (2010), an “Editor's Suggestion”. Online Journal. arXiv.