= Oral Presentation | = Poster Presentation | = Invited Talk | = Official Abstract | = Materials
First author listed is typically the presenter.
2024
ACS Spring 2024 National Meeting and Exposition
Mar. 17 | New Orleans, USA | |
“Towards exactified DFT+U total energies via the flat plane condition: the BLOR functional“
A. C. Burgess, E. Linscott, and D. D. O’Regan
ACS Spring 2024 National Meeting and Exposition
Mar. 20 | New Orleans, USA | |
“First-principles DFT+U+J approach to metal oxide simulation: TiO2, ZrO2, HfO2, Cu2O and ZnO“
D. S. Lambert and D. D. O’Regan
ACS Spring 2024 National Meeting and Exposition
Mar. 18 | New Orleans, USA | |
“Dynamical screening of the local spin moments at metal-molecule spintronic interfaces“
S. Bhandary, E. Poli, G. Teobaldi, and D. D. O’Regan
ACS Spring 2024 National Meeting and Exposition
Mar. 20 | New Orleans, USA | |
“Assessing the reliability and comparability of first-principles DFT+U total-energies via Heisenberg parameters for NiO“
L. MacEnulty and D. D. O’Regan
Burke Theory Group talk, UC Irvine
Feb. 29 | Online |
“Towards cost-effective correction of self-interaction and static correlation error on subspaces“
D. D. O’Regan
DPG Spring Meeting of the Condensed Matter Section 2024
Mar. 19 | Berlin, DE | |
“Self-assembled Moiré superstructure of MXene“
A. Cabero del Hierro, K. Zhussupbekov, S. Berman, D. Spurling, A. Zhussupbekova, D. D. O’Regan, I. V. Shvets, and V. Nicolosi
International HPC Summer SchooL 2024
Jul. 8 | Kobe, JP | |
“Error Correction Methods for Local & Semi-Local DFT“
A. C. Burgess, E. Linscott, and D. D. O’Regan
Trinity College Dublin, School of Physics Postgraduate Seminar
Jan. 26 | Dublin, IE |
“Exact Conditions in Density Functional Theory“
A. C. Burgess
Progress in Ensemble Density Functional Theory: Opportunities and Challenges
Jul. 24 | Durham, UK | |
“Tilted Plane Condition on the Energy of Finite Fermionic Systems“
A. C. Burgess, E. Linscott, and D. D. O’Regan
DFT 2024
Aug. 29 | Paris, FR | |
“The Tilted Plane Condition“
A. C. Burgess, E. Linscott, and D. D. O’Regan
DFT 2024
Aug. 27 | Paris, FR | |
“In situ correction of self-interaction & static correlation errors“
A. C. Burgess, E. Linscott, and D. D. O’Regan
ACS Fall Meeting 2024
Aug. 21 | Denver, USA | |
“Breakdown and potential remedies for DFT+U total energy differences and linear-response parameter calculations in spin-crossover complexes“
L. MacEnulty, J.P.A. de Mendonça, R. Poloni, and D. D. O’Regan
ACS Fall Meeting 2024
Aug. 20 | Denver, USA |
“Assessing total energy differences from first-principles DFT+U+J using Heisenberg model mappings of NiO”
L. MacEnulty and D. D. O’Regan
ACS Fall Meeting 2024
Aug. 19 | Denver, USA |
“SciMix: Breakdown and potential remedies for DFT+U total energy differences and linear-response parameter calculations in spin-crossover complexes“
L. MacEnulty, J.P.A. de Mendonça, R. Poloni, and D. D. O’Regan
Abinit Developer’s Meeting 2024
Jul. 3, 2024 | Trois-Rivières, CA | |
“The lrUJ utility for linear response in Abinit“
L. MacEnulty
Trinity College Dublin School of Physics Postgraduate Seminar
May 31 | Dublin, IE |
“The Abinit lrUJ utility for linear response“
L. MacEnulty
Trinity College Dublin Physics 300 Thesis-in-3
Apr. 17 | Dublin, IE | |
1st PLACE WINNER
“How to Save Tony Stark with Computational Quantum Materials Physics“
L. MacEnulty
AMBER Conference 2024
Apr. 15 | Dublin, IE |
“Accurate modelling of oxide bandgaps and defect levels using first principles DFT+U+J“
D. S. Lambert and D. D. O’Regan
American Physical Society March Meeting
Mar. 5 | Minneapolis, USA | |
“Exact double counting correction schemes from the flat plane condition“
A. C. Burgess, E. Linscott, and D. D. O’Regan
American Physical Society March Meeting
Mar. 4 | Minneapolis, USA | |
“A first-principles DFT+U functional for the flat-plane condition robust against stringent test cases“
A. C. Burgess, E. Linscott, and D. D. O’Regan
ONETEP Masterclass 2024
Sept. 5 | Rutherford Appleton Laboratory, UK | |
“The DFT+U method for strongly-correlated and mixed-valence systems“
D. D. O’Regan
MRS Spring Meeting and Exhibit
Apr. 24 | Seattle, USA | |
“Self-assembled Moiré superstructure of MXene“
K. Zhussupbekov, A. Cabero del Hierro, S. Berman, D. Spurling, A. Zhussupbekova, D. O’Regan, I. Shvets, and V. Nicolosi
2023
Trinity College Dublin, School of Physics
Apr. 25 | Dublin, IE |
“Science Communication for the General Public“
L. MacEnulty
University of Cambridge, Department of Materials Science and Metallurgy
July 5 | Cambridge, UK |
“Navigating the interference of Hubbard Corrections and magnetic model mappings in Approximate DFT“
L. MacEnulty and D. D. O’Regan
ONETEP Masterclass 2023
Aug. 23 | Rutherford Appleton Laboratory, UK | |
“DFT+U+J and constrained DFT in ONETEP“
D. D. O’Regan
3rd Quantum International Frontiers
June 21 | Łódź, PL | |
“Capturing static correlation using a new DFT+U-type functional“
A. C. Burgess, E. Linscott, and D. D. O’Regan
17th International Congress of Quantum Chemistry
June 27 | Bratislava, SI | |
“A DFT+U-type functional to correct both self interaction error and static correlation error“
A. C. Burgess, E. Linscott, and D. D. O’Regan
20th International Microscopy Conference
Sept. 12 | Busan, Korea |
“Electron beam fabrication of metal clusters on graphene: From Atomic to Nanoscale Integration“
K. Elibol, C. Mangler, D. D. O’Regan, K. Mustonen, D. Eder, J. C. Meyer, J. Kotakoski, R. G. Hobbs, T. Susi, B. C. Bayer, and P. A. van Aken
Joint European Magnetic Symposia 2023
Aug. 31 | Madrid, ES | |
AWARDED BEST POSTER “Modification of the magnetocrystalline anisotropy at molecule-cobalt interfaces“
A. Halder, S. Bhandary, D. D. O’Regan, S. Sanvito, A. Droghetti
CMD30 FisMat 2023
Sept. 6 | Milan, IT | |
“Exploring magnetic properties and electron correlation effects at hybrid interfaces“
A. Droghetti, A. Halder, S. Bhandary, D. D. O’Regan, S. Sanvito, M. M. Radonjić, I. Rungger, L. Chioncel
Université Grenoble Alpes, SimAP
Nov. 22 | Grenoble, FR |
“Assessing total energy differences from first principles DFT+U+J using magnetic orderings in NiO“
L. MacEnulty and D. D. O’Regan
DPG Spring Meeting of the Condensed Matter Section 2023
Mar. 27 | Dresden, DE | |
“Modification of Magnetic Anisotropy at Organic-Inorganic Interfaces“
A. Halder, S. Bhandary, D. O’Regan, S. Sanvito, and A. Droghetti
2022
Institute of Physics conference Dielectrics 2022
Apr. 27 | London, UK | |
“First principles DFT+U+J modelling of bandgaps and defect levels in TiO2, ZrO2 and HfO2“
D. Lambert and D. O’Regan
Joint European Magnetic Symposia 2022
Jul. 28 | Warsaw, PL | | |
“Dynamical screening at the metal-molecule interface: a hindrance to molecular spintronic device developments?”
S. Bhandary, E. Poli, G. Teobaldi and D. D. O’Regan
CCP2022 – 33rd IUPAP Conference on Computational Physics
Aug. 3 | Online |
“First-principles Hund’s J correction of approximate DFT”
D. D. O’Regan
CCP2022 – 33rd IUPAP Conference on Computational Physics
Aug. 3 | Online |
“Linear Response Hubbard U and Hund’s J , PAW population analysis, Heisenberg exchange coupling parameters: A three-fold investigation featuring NiO”
L. MacEnulty and D. D. O’Regan
Psi-k Conference 2022
Aug. 23 | Lausanne, CH | |
“Dynamical screening at the metal-molecule interfaces: a
hindrance to molecular spintronic device development?”
S. Bhandary, E. Poli, G. Teobaldi, and D. D. O’Regan
Psi-k Conference 2022
Aug. 23 | Lausanne, CH | |
“Accurate modelling of oxide bandgaps and defect levels using first principles DFT+U+J”
D. S. Lambert and D. D. O’Regan
Psi-k Conference 2022
Aug. 25 | Lausanne, CH | |
“Assessment of first-principles DFT+U+J for NiO: PAW
projector dependence and Heisenberg model mappings”
L. MacEnulty and D. D. O’Regan
Psi-k Conference 2022
Aug. 25 | Lausanne, CH | |
“Comparison of Hubbard Functionals for Strongly Correlated Systems”
A. Burgess, E. Linscott, and D. D. O’Regan
Paris International School on Advanced Computational Materials Science
Aug. 30 | Paris, FR | |
“First-principles PAW+U (± J) mapping of NiO onto the magnetic Heisenberg model: towards accurate exchange coupling parameters”
L. MacEnulty and D. D. O’Regan
DFT 2022
Aug. 30 | Brussels, BE |
“First-Principles Hund’s J: a Promising yet Intriguing Low-Cost Generalised Kohn-Sham Band-Gap Correction Device”
D. D. O’Regan
DPG Meeting of the Condensed Matter Section 2022
Sept. 5 | Regensburg, DE | |
“Structure of NbO Nanocrystals on the Nb(110) Surface“
S. Berman, K. Zhussupbekov, A. Zhussupbekova, B. Walls, K. Walshe, S. I. Bozhko, A. Ionov, D. D. O’Regan, and I. V. Shvets
ETSF Young Researchers Meeting
Sept. 7 | Marseille, FR | |
“PAW+U+J mapping of NiO onto the magnetic Heisenberg model: best practices, population analysis, and spin-symmetry investigations”
L. MacEnulty and D. D. O’Regan
Ma Thèse en 180 Secondes, Finale Internationale
Oct. 6 | Montréal, CA | |
“Paramètres d’Hubbard via principes-premiers et informés des projecteurs, et protocole correctif pour le traitement des interactions fortes dans la théorie de la fonctionnelle de la densité”
L. MacEnulty
Université Catholique de Louvain
Nov. 9 | Louvain-La-Neuve, BE |
“Projectors and Hubbard Parameters and Abinit: Projectors and Hubbard Parameters and Abinit”
L. MacEnulty and D. D. O’Regan
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