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Symposium Contributions

  • D. D. O'Regan, "Optimizing constraints and corrections in approximate DFT", 17th International Conference on Density-Functional Theory and its Applications, Tällberg, Sweden, August 2017.
  • D. D. O'Regan, "Diffeogeometric compensation for basis set evolution in quantum atomistic simulations", Irish Quantum Foundations 2017, University College Dublin, May 2017.
  • G. Moynihan, G. Teobaldi, and D. D. O’Regan, “An optimisability proof for self-consistent constrained DFT, and its implications for constraint-based self-interaction error correction”, DPG Spring Meeting, Dresden, Germany, March 2017.
  • A. Lunghi, S. Sanvito, and D. D. O’Regan, “Towards multi-scale high-throughput calculations of thermal and mechanical properties in transition-metal alloys”, DPG Spring Meeting, Dresden, Germany, March 2017.
  • G. Moynihan, G. Teobaldi, and D. D. O’Regan, “Comparison of self-consistent DFT+U approaches via direct minimisation”, Conference: What about U, ICTP, Trieste, Italy, October 2016.
  • D. D. O’Regan and N. Marzari, “Bandwidth renormalization and satellites in SrVO3 from a minimal DFT+U inspired model”, 21st ETSF Workshop on Electronic Excitations, Lund, Sweden, September 2016.
  • D. D. O’Regan and N. Marzari, “DFT+U(ω): Frequency-dependent Hubbard U correction”, APS March Meeting, Baltimore MD, U.S.A., March 2016.
  • G. Moynihan, G. Teobaldi, and D. D. O’Regan, “Self-consistent calculation of Hubbard U parameters within linear-scaling DFT”, APS March Meeting, Baltimore MD, U.S.A., March 2016.
  • D. Cole, G. Lever, L. Lee, C. Weber, D. D. O’Regan, N. Hine, A. Chin, C.-K. Skylaris, and M. Payne, “Applications of Large-Scale Electronic Structure Calculations in Biology”, Psi-k Conference, San Sebastián, Spain, September 2015.
  • Teobaldi, B. J. Morgan, D. D. O’Regan, N. D. M. Hine, and A. A. Mostofi, “Subspace-corrected functionals for linear-scaling density functional theory simulation of extended energy storage interfaces”, 248th National Meeting of the American Chemical Society (ACS), ISSN: 0065-7727 (2014). obj_id=260115&terms=
  • D. D. O’Regan, “Linear-scaling DFT+U and DFT+DMFT”, Invited Speaker, CECAM “What about U” Workshop on strong correlations from first-principles, Lausanne, Switzerland, June 2014. 
  • D. D. O’Regan, “Large, strongly-correlated systems simulated with linear-scaling DFT: recent developments and applications from oxides to biology”, Irish Atomistic Simulators Meeting, Queen’s University Belfast, May 2014.
  • D. D. O’Regan, “Modelling dynamically correlated materials in realistic nanostructures: DFT strategies, and linear-scaling approaches”, Invited Speaker, Collaborative Conference on Materials Research (CCMR) 2013, Jeju Island, South Korea, June 2013. 
  • D. D. O’Regan and N. Marzari “A simplified approach for dynamical Hubbard corrections to DFT”, Focused Session: Frontiers of Electronic Structure Theory, DPG Spring Meeting, Regensburg, Germany, March 2013.  contribution/2?lang=en
  • D. D. O’Regan, N. D. M. Hine, M. C. Payne, and A. A. Mostofi, “A linear-scaling DFT+U study of Friedel oscillations and localization in very dilute Gallium Manganese Arsenide”, DPG Spring Meeting, Berlin, Germany, March 2012.
  • D. J. Cole, D. D. O’Regan, L. P. Lee, P. L. Chau, C.-K. Skylaris, M. C. Payne, “Biomolecular simulation with the linear-scaling DFT code ONETEP”, 11th International Biorelated Polymer Symposium / 243rd National Meeting of the American Chemical Society (ACS), ISSN: 0065-7727 (2012).
  • G. Teobaldi, D. D. O’Regan, N. D. M. Hine, and A. A. Mostofi, “Projector self-consistent constrained DFT”, CECAM localised orbital Workshop, Cambridge, July 2012.  presentation_id=8856
  • D. D. O’Regan, N. D. M. Hine, M. C. Payne, and A. A. Mostofi, “Decorrelating user and theory in ab initio calculations on strongly correlated materials: Projector self-consistent DFT+U for large systems”, Invited Speaker, CECAM Workshop on Materials Informatics, Lausanne, Switzerland, May 2011. 
  • A. A. Mostofi, D. D. O’Regan, N. D. M. Hine, and M. C. Payne, “Linear-scaling DFT+U applied to hole localization and Friedel oscillations in very dilute (Ga,Mn)As”, APS March Meeting, Boston, March 2012. /Meeting/MAR12/Session/T7.9
  • D. D. O’Regan, M. C. Payne, and A. A. Mostofi, “Linear-scaling and projector self-consistent DFT+U for electronic correlations in large systems”, APS March Meeting, Portland OR, U.S.A., March 2010. /MAR10/Session/H28.5