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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. https://www.dft2017.conf.kth.se/wp-content/uploads/sites/27/2016/08/program_final.pdf
  • D. D. O'Regan, "Diffeogeometric compensation for basis set evolution in quantum atomistic simulations", Irish Quantum Foundations 2017, University College Dublin, May 2017. https://maths.ucd.ie/iqf2017/
  • 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. http://www.dpg-verhandlungen.de/year/2017/conference/dresden/part/o/session/30/contribution/7
  • 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. http://www.dpg-verhandlungen.de/year/2017/conference/dresden/part/mm/session/42/contribution/2
  • 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. http://indico.ictp.it/event/7609/session/3/contribution/29/material/0/0.jpg
  • 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. https://meetings.aps.org/Meeting/MAR16/Session/K24.1
  • 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. https://meetings.aps.org/Meeting/MAR16/Session/B31.11
  • 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. http://nano-bio.ehu.es/psik2015/pdf/Congreso_2015.pdf
  • 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). http://acselb-529643017.us-west-2.elb.amazonaws.com/chem/248nm/program/view.php? 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. https://www.cecam.org/workshop-4-986.html?presentation_id=12470
  • 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. http://titus.phy.qub.ac.uk/IASM-2014/programme.php
  • 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. http://aqnmol.kw.ac.kr/CC3DMR/CC3DMR2013_SP.pdf
  • 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. http://www.dpg-verhandlungen.de/year/2013/conference/regensburg/part/tt/session/39/ 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. http://www.dpg-verhandlungen.de/year/2012/conference/berlin/part/o/session/20/contribution/4
  • 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). http://acselb-529643017.us-west-2.elb.amazonaws.com/chem/243nm/program/view.php? obj_id=129534&terms=
  • 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. https://www.cecam.org/workshop-4-739.html 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. https://www.cecam.org/upload/talk/presentation_6241.pdf
  • 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. http://meetings.aps.org /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. http://meetings.aps.org/Meeting /MAR10/Session/H28.5