Here, you’ll find a non-exhaustive list of where we’ve been communicating our research progress and findings to the wider scientific community. For our public engagement and informal education activities, please see our Outreach and Press page.

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= Oral Presentation | = Poster Presentation | = Invited Talk | = Official Abstract | = Materials

First author listed is typically the presenter.

2021

AMBER ICT Theme Meeting

Feb. 25 | Online |
“Quantum-mechanical computational screening and design of resilient plasmonic alloys for ICT and sensing”
D. P. Gavin and D. D. O’Regan

APS March Meeting

Mar. 19 | Online | |
“A linear-response approach for first-principles Hund’s J parameters: insights, oxides, and self-consistency”
D. D. O’Regan, O. K. Orhan, E. B. Linscott, G. Moynihan, and G. Teobaldi

MRS Spring Meeting and Exhibit

Apr. 23 | Online | | |
“Calculation of the Magnetostatic Dipole-Dipole Correction to Periodic Spin-Density
Functional Theory Using an Auxiliary Magnetic Charge Density”

L. MacEnulty and D. D. O’Regan

EPFL THEOS Group & NCCR-MARVEL Seminar

May 21 | Online | |
“The partner of the Hubbard U: interpretation of Hund’s J in DFT+U methods, linear-response calculations for J, and the results to expect”
D. D. O’Regan

Psi-k School: DFT and Models

Jun. 16 | Online | |
“The partner of the Hubbard U: interpretation of Hund’s J in DFT+U methods”
D. D. O’Regan, O. K. Orhan, G. Moynihan, E. B. Linscott, D. J. Cole, and G. Teobaldi

Microscopy & Microanalysis

Aug. 5 | Online | |
“Single indium atoms and few-atom indium clusters anchored onto graphene via silicon heteroatoms”
K. Elibol, C. Mangler, D. D. O’Regan, K. Mustonen, D. Eder, J. C. Meyer, J. Kotakoski, R. G. Hobbs, P. A. van Aken, T. Susi, and B. C. Bayer

ACS Fall National Meeting & Exposition

Aug. 23 | Online | |
“Force calculations in density-functional theory with extra challenges”
D. D. O’Regan

EUROMAT 2021

Sept. 13 | Online | |
“Current manipulation via spin-state switching in magnetic porphyrin connected to graphene electrodes”
S. Bhandary

EUROMAT 2021

Sept. 13 | Online | |
“On using an auxiliary magnetic charge density to calculate the magnetostatic dipole-dipole correction to spin-density functional theory (DFT)”
L. MacEnulty and D. D. O’Regan

EUROMAT 2021

Sept. 14 | Online | |
“Self-assembly and heteroatomic anchoring of single indium atoms and few-atom indium clusters on graphene”
K. Elibol, C. Mangler, D. D. O’Regan, K. Mustonen, D. Eder, J. C. Meyer, J. Kotakoski, R. G. Hobbs, P. A. van Aken, T. Susi, and B. C. Bayer

QUOROM-V

Nov. 18 | Online | |
“Hubbard U and Hund’s Coupling J Parameters from First Principles: Towards accurate Heisenberg exchange coupling parameters for NiO”
L. MacEnulty and D. D. O’Regan

MRS Fall Meeting and Exhibit

Dec. 6 | Online | |
“Systematic Evaluation of First Principles DFT+U+J Algorithms for the Fast and Accurate Modelling of Transition Metal Oxides”
D. Lambert and D. D. O’Regan

2020

Total Energy and Force Methods 2020

Jan. 8 | San Sebastian, ES | | |
“Simulation protocols for paramagnetic transition-metal oxides”
D. P. Gavin, O. K. Orhan, and D. D. O’Regan

Microscopy Society of Ireland Symposium

Jan. 10 | Dublin, IE | |
“Indium Oligomers anchored via Silicon Heteroatoms onto Graphene”
K. Elibol, C. Mangler, D. D. O’Regan, K. Mustonen, D. Eder, J. C. Meyer, J. Kotakoski, R. G. Hobbs, T. Susi, and B. C. Bayer

Computational School on Electronic Excitations in Novel Materials Using the Yambo Code

Jan. 27 | Trieste, IT | | |
“Corrective first-principles approaches for paramagnetic transition-metal oxides”
D. P. Gavin, O. K. Orhan, and D. D. O’Regan

Evolution of Electronic Structure Theory and Experimental Realization

Dec. 16 | Online | |
“Neutral Excitation Density Functional Theory”
S. Roychoudhury, S. Sanvito, and D. D. O’Regan

2019

Dublin University Physical Society

Jan. 30 | Dublin, IE |
“Challenges in quantum materials simulation meet challenges in green energy”
D. D. O’Regan

APS March Meeting

Mar. 8 | Boston, USA | |
“Evaluation of Pulay forces due to change in overlap of subspace-projection orbitals in constrained DFT: Application in calculation of reorganization energy of adsorbed molecule”
S. Roychoudhury, D. D. O’Regan, and S. Sanvito

Computational Molecular Science

Mar. 27 | Warwick, UK | |
“Towards an automated self-correction protocol for approximate DFT: facile first-principles Hubbard U and Hund’s J parameters for arbitrary subspaces”
G. Moynihan, E. B. Linscott, O. K. Orhan, G. Teobaldi, D. J. Cole, M. C. Payne, and D. D. O’Regan

CLEO Applications and Technology

May 5 | San Jose, USA | |
“Material Characterization and Thermal Performance of Au Alloys in a Thin-Film Plasmonic Waveguide”
F. Bello, O. K. Orhan, N. Abadía, D. D. O’Regan, and J. F. Donegan

ONETEP Masterclass Karl Wilkinson Prize talk

Aug. 29 | Warwick, UK | |
“Pulay Forces with Constrained DFT: Calculation of Reorganization Energy”
S. Roychoudhury, D. D. O’Regan, and S. Sanvito

Materials & Molecular Modelling Hub Conference and User Meeting

Sept. 3 | London, UK | |
“Through thick and thin: A size-thickness power law for liquid-phase exfoliated 2D nanosheets”
D. D. O’Regan

Electronic Structure Discussion Group, University of Cambridge

Sept. 6 | Cambridge, UK | |
“Towards automated self-correction of approximate DFT using first-principles Hubbard U and Hund’s J parameters”
D. D. O’Regan, G. Moynihan, O. K. Orhan, E. B. Linscott, M. C. Payne, G. Teobaldi, and D. J. Cole

2018

APS March Meeting

Mar. 6 | Los Angeles, USA | |
“Excitonic DFT: An Efficient and Flexible Constrained DFT Approach for Simulating Neutral Excitations in Isolated and Periodic Systems”
S. Roychoudhury, S. Sanvito, and D. D. O’Regan

Trinity Student Scientific Review IV Launch

April | Dublin, IE |
“An introduction to modern scholarly publication”
D. D. O’Regan

34th European Conference on Surface Science

Aug. 30 | Aarhus, DK | |
“Surface Defects on Cu (111): A combined STM & DFT study”
K. Walshe, S. Bozhko, B. Walls, K. Zhussupbekov, D. D. O’Regan, and I.V. Shvets

New Generation in Strongly Correlated Electrons Systems

Sept. 5 | Donostia-San Sebastián, ES | |
“Self-consistent Hubbard U and Hund’s J parameters for DFT from ground-state tracking linear response”
D. D. O’Regan, G. Moynihan, O. K. Orhan, E. B. Linscott, M. C. Payne, G. Teobaldi, and D. J. Cole

2017

DPG Spring Meeting

Mar. 21 | Dresden, DE | |
“A Hubbard U based correction method for exciton binding in neutral excitations: TDDFT+U”
O. K. Orhan and D. D. O’Regan

DPG Spring Meeting

Mar. 21 | Dresden, DE | |
“The inapplicability of exact constraints, and a minimal two-parameter DFT+U generalisation, for self-interaction error correction”
G. Moynihan, G. Teobaldi, and D. D. O’Regan

DPG Spring Meeting

Mar. 21 | Dresden, DE | |
“An optimisability proof for self-consistent constrained DFT, and its implications for constraint-based self-interaction error correction”
G. Moynihan, G. Teobaldi, and D. D. O’Regan

DPG Spring Meeting

Mar. 22 | Dresden, DE | |
“Towards multi-scale high-throughput calculations of thermal and mechanical properties in transition-metal alloys”
A. Lunghi, S. Sanvito, and D. D. O’Regan

EPFL THEOS Group & NCCR-MARVEL Seminar

April | Lausanne, CH |
“A self-contained linear-response approach to constrained DFT, DFT+U, and TDDFT+U”
D. D. O’Regan, G. Moynihan, O. K. Orhan, and G. Teobaldi

Irish Quantum Foundations Conference

May 25 | Dublin, IE | |
“Diffeogeometric compensation for basis set evolution in quantum atomistic simulations”
D. D. O’Regan and E. Artacho

Physics Institute, Universidade Federal Fluminense

Jun. | Niteroí, BR |
“DFT+U(ω): Frequency-dependent Hubbard U correction”
D. D. O’Regan and N. Marzari

Workshop on Research Collaboration FAPESP-Trinity

Jun. 22 | São Paulo, BR | |
“Developments in linear-scaling DFT for theoretical spectroscopy and Mott- Hubbard physics in disordered systems”
D. D. O’Regan

Chair of Theoretical Chemistry Seminar, TU München

Jul. 18 | Munich, DE | |
“Linear-Scaling direct-minimization approaches for orbital-based constrained DFT, DFT+U, and beyond”
D. D. O’Regan, G. Moynihan, O. K. Orhan, and G. Teobaldi

CECAM Workshop on Quantum MD

July | Dublin, IE | |
“Hilbert space partitioning and Pulay forces in first-principles simulations using variable basis functions”
D. D. O’Regan

17th International Conference on Density-Functional Theory and its Applications

Aug. 22 | Tällberg, SE | |
“Optimizing constraints and corrections in approximate DFT”
D. D. O’Regan, G. Moynihan, and G. Teobaldi

Autumn School in Correlated Electrons

Sept. 26 | Jülich, DE |
“Electronic Correlation in Biology: advances and applications of linear-scaling DFT, DFT+U, AND DMFT”
E. Linscott, D. Cole, D. O’Regan, C. Weber, and M. Payne

5th Annual CCP-BioSim Conference

Oct. 13 | Southampton, UK | |
“Electronic Correlation in Biology: advances and applications of linear-scaling DFT, DFT+U, AND DMFT”
E. Linscott, D. Cole, D. O’Regan, C. Weber, and M. Payne

AMBER2 International Site Review

November | Dublin, IE |
“Strain-induced Weyl and Dirac states and direct- indirect gap transitions in group-V materials”
G. Moynihan, S. Sanvito, and D. D. O’Regan

Theory and Simulation of Condensed Matter Seminar, King’s College London

November | London, UK |
“A ground-state tracking linear-response method for the self-consistent Hubbard U applied to oxides, coordination complexes, and excitations”
D. D. O’Regan, G. Moynihan, O. K. Orhan, E. B. Linscott, and G. Teobaldi

2016

Irish Atomistic Simulators Meeting

Jan. 13 | Dublin, IE | |
“Towards accurate optical spectra of bulk gold via first-principles methods”
O. K. Orhan and D. D. O’Regan

Irish Atomistic Simulators Meeting

Jan. 13 | Dublin, IE | |
“Investigation of the theory of angular momentum used in the quantum mechanical simulation of magneto-optical spectroscopy”
D. D. O’Regan and A. M. Delaney

Irish Atomistic Simulators Meeting

Jan. 13 | Dublin, IE | |
“Electronic and Mechanical Properties of Layered Pnictogen Materials”
G. Moynihan and David D. O’Regan

APS March Meeting

Mar. 16 | Baltimore, MD | |
“DFT+U(ω): Frequency-dependent Hubbard U correction”
D. D. O’Regan and N. Marzari

APS March Meeting

Mar. 14 | Baltimore, MD | |
“Self-consistent calculation of Hubbard U parameters within linear-scaling DFT”
G. Moynihan, G. Teobaldi, and D. D. O’Regan

Dublin University Physical Society

March | Dublin, IE |
“Quantum-mechanical simulation from the atoms up: opportunities and challenges”
D. D. O’Regan

CCP9 Young Researchers Event

Jul. 18 | York, UK |
“Describing Correlation Effects in Biological Systems”
E. Linscott, D. Cole, D. O’Regan, C. Weber, and M. Payne

CECAM: Mathematical and Numerical Analysis of Electronic Structure Models

Jul. 4 | Roscoff, FR | |
“Maintaining stability under orbital optimization in linear-scaling DFT: a long- standing problem addressed using differential geometry”
D. D. O’Regan

Physics by the Lake

August | Windsor, UK |
“Describing Correlation Effects in Biological Systems”
E. Linscott, D. Cole, D. O’Regan, C. Weber, and M. Payne

ETSF Workshop on Electronic Excitations

Sept. 21 | Lund, SE | |
“Bandwidth renormalization and satellites in SrVO3 from a minimal DFT+U inspired model”
D. D. O’Regan and N. Marzari

ICTP: What About U?

Oct. 20 | Trieste, IT | |
“Comparison of self-consistent DFT+U approaches via direct minimisation”
G. Moynihan, G. Teobaldi, and D. D. O’Regan

Highlights from 2015 and prior

Psi-k Conference 2015

Sept. 9, 2015 | San Sebastian, ES | |
“Applications of Large-Scale Electronic Structure Calculations in Biology”
D. Cole, G. Lever, L. Lee, C. Weber, D. D. O’Regan, N. Hine, A. Chin, C.-K. Skylaris, and M. Payne

Psi-k Conference 2015

Sept. 8, 2015 | San Sebastian, ES | |
“The optical properties of gold and its alloys via GW and TDDFT”
O. K. Orhan and D. D. O’Regan

Psi-k Conference 2015

Sept. 8, 2015 | San Sebastian, ES | |
“Electronic and Mechanical Properties of Layered Pnictogen Materials”
G. Moynihan and David D. O’Regan

Psi-k Conference 2015

Sept. 8, 2015 | San Sebastian, ES | |
“Correlation Effects in the Electronic Structure of PSII”
E. Linscott, D. Cole, D. O’Regan, N. Hine, and M. Payne

ETSF Young Researchers Meeting

Jun. 1, 2015 | Paris, FR |
“Ab Initio Simulation of Enhanced Phosphorus-based Nano-composite Materials”
G. Moynihan and D. D. O’Regan

Materials Theory Group Seminar, Tyndall Institute

April 2015 | Cork, IE |
“DFT+U(ω): a pragmatic approach for calculating and incorporating dynamical Hubbard U corrections in band-structures and beyond”
D. D. O’Regan and N. Marzari

249th National Meeting of the American Chemical Society

Mar. 22, 2015 | Denver, USA | |
“Self-consistent projector constrained density functional theory in ONETEP”
G. Teobaldi, D. D. O`Regan, N. D. Hine, and A. A. Mostofi

Condensed Matter Theory Group Seminar, University of Warwick

March 2015 | Warwick, UK |
“Frequency-dependent Hubbard U corrections: a viewpoint from density-functional theory”
D. D. O’Regan and N. Marzari

International Workshop on Computational Physics and Materials Science

Jan. 16, 2015 | Trieste, IT | |
“Ab Initio Simulation of Enhanced Phosphorus-based Nano-composite Materials”
G. Moynihan and D. D. O’Regan

International Workshop on Computational Physics and Materials Science

Jan. 16, 2015 | Trieste, IT | |
“First-principles simulation of optical spectra in gold-based alloys”
O. K. Orhan and David D. O’Regan

248th National Meeting of the American Chemical Society

Aug. 12, 2o14 | San Francisco, CA | |
“Subspace-corrected functionals for linear-scaling density functional theory simulation of extended energy storage interfaces”
G. Teobaldi, B. J. Morgan, D. D. O’Regan, N. D. M. Hine, and A. A. Mostofi

Dublin University Physical Society

December 2014 | Dublin, IE |
“Revisiting a lesser-known idea of Jules Verne, discussed in his 1889 novel “Sans dessus dessous””
D. D. O’Regan

Hermes Summer School

Jul. 25, 2014 | London, UK | |
“First Principles Simulation of Monolayer Black Phosphorus”
G. Moynihan, C. Cucinotta, S. Sanvito, and D. D. O’Regan

Flatlands: Beyond Graphene

Jul. 9, 2014 | Dublin, IE |
“First Principles Simulation of Monolayer Black Phosphorus”
G. Moynihan, C. Cucinotta, S. Sanvito, and D. D. O’Regan

What About U? CECAM

Jun. 19, 2o14 | Lausanne, CH | |
“Linear-scaling DFT+U and DFT+DMFT or: How I learned to stop worrying and love nonorthogonality”
D. D. O’Regan

Irish Atomistic Simulators Meeting

May 26, 2o14 | Belfast, NI |
“Large, strongly-correlated systems simulated with linear-scaling DFT: recent developments and applications from oxides to biology”
D. D. O’Regan

Physics at the Nanoscale Seminar, King’s College London

May 2014 | London, UK |
“Frequency-dependent Hubbard U corrections to DFT beyond the random-phase approximation”
D. D. O’Regan and N. Marzari

Irish Atomistic Simulators Meeting

May 26, 2o14 | Belfast, NI |
“Mechanical Properties of Monolayer Black Phosphorus and the effect of van der Waals Forces”
G. Moynihan, D. D. O’Regan, C. Cucinotta, and S. Sanvito

ETSF Young Researchers Meeting

May 12, 2014 | Rome, IT |
“Mechanical Properties of Monolayer Black Phosphorus and the effect of van der Waals Forces”
G. Moynihan, D. D. O’Regan, C. Cucinotta, and S. Sanvito

Donostia International Physics Centre Seminar

Nov. 8, 2013 | Donostia-San Sebastián, ES | |
“Linear-scaling approaches to charge- and energy-transfer in (extended) photo-electro-chemical interfaces”
G. Teobaldi, D. D. O’Regan, N. D. M. Hine, and A. A. Mostofi

Department of Physics Seminar, University of Fribourg

November 2o13 | Fribourg, CH |
“A new approach to treating dynamically screened interactions in low-energy corrections to density-functional theory”
D. D. O’Regan and N. Marzari

Collaborative Conference on Materials Research

Jun. 24, 2o13 | Jeju Island, SK |
“Modelling dynamically correlated materials in realistic nanostructures: DFT strategies, and linear-scaling approaches”
D. D. O’Regan

The Molecular Foundry, Lawrence Berkeley National Laboratory

May 2o13 | Berkeley, USA |
“Electronic structure simulations in the large scale and correlated-electron regimes”
D. D. O’Regan

School of Physics Seminar, Trinity College Dublin

May 2o13 | Dublin, IE |
“Simulating correlated electrons in realistic systems: new approaches”
D. D. O’Regan

DPG Spring: Frontiers of Electronic Structure Theory

Mar. 13, 2o13 | Regensburg, DE | |
“A simplified approach for dynamical Hubbard corrections to DFT”
D. D. O’Regan and N. Marzari

Numerical Algorithms and High-Performance Computing Group Seminar, EPFL Mathematics Department

December 2012 | Lausanne, CH |
“A geometrically-motivated approach to optimisation in electronic structure calculations”
D. D. O’Regan

CECAM Workshop on localised orbitals

Jul. 3, 2o12 | Cambridge, UK | |
“Projector self-consistent constrained DFT”
G. Teobaldi, D. D. O’Regan, N. D. M. Hine, and A. A. Mostofi

CECAM Workshop on localised orbitals

Jul. 3, 2012 | Cambridge, UK | |
“Dynamical mean-field theory applied to linear scaling density functional theory”
C. Weber, D. D. O’Regan, N. D. M. Hine, M. C. Payne, G. Kotliar, and P. B. Littlewood

CECAM Workshop on localised orbitals

Jul. 2, 2012 | Cambridge, UK | |
“Strong correlations and dispersion interactions with non-orthogonal local orbitals”
A. A. Mostofi, D. D. O’Regan, L. Andrinopoulos, N. D. M. Hine, and M. C. Payne

DPG Spring

Mar. 26, 2o12 | Berlin, DE | |
“A linear-scaling DFT+U study of Friedel oscillations and localization in very dilute Gallium Manganese Arsenide”
D. D. O’Regan, N. D. M. Hine, M. C. Payne, and A. A. Mostofi

International Biorelated Polymer Symposium/ACS

Mar. 25, 2o12 | San Diego, CA |
“Biomolecular simulation with the linear-scaling DFT code ONETEP”
D. J. Cole, D. D. O’Regan, L. P. Lee, P. L. Chau, C.-K. Skylaris, and M. C. Payne

APS March Meeting

Feb. 29, 2o12 | Boston, MA | |
“Linear-scaling DFT+U applied to hole localization and Friedel oscillations in very dilute (Ga,Mn)As”
A. Mostofi, D. D. O’Regan, N. D. M. Hine, and M. C. Payne

Materials Modelling Laboratory Seminar, Oxford University

Jun. 2011 | Oxford, UK |
“Optimised projections and tensorial invariance in methods for large and strongly-correlated systems”
D. D. O’Regan

DIPC Seminar, University of the Basque Country

May 9, 2011 | Donostia-San Sebastián, ES | |
“Nonorthogonal Wannier function optimisation: geometric aspects and linear-scaling applications to strongly-correlated materials and spectroscopy”
D. D. O’Regan

CECAM Workshop on Materials Informatics

May 24, 2o11 | Laussane, CH | |
“Decorrelating user and theory in ab initio calculations on strongly correlated materials: Projector self-consistent DFT+U for large systems”
D. D. O’Regan, N. D. M. Hine, M. C. Payne, and A. A. Mostofi

APS March Meeting

Mar. 16, 2010 | Portland, OR | |
“Linear-scaling and projector self-consistent DFT+U for electronic correlations in large systems”
D. D. O’Regan, M. C. Payne, and A. A. Mostofi