Trinity College Dublin PhD student Lórien MacEnulty embarks on an introduction to the PAW formalism in density functional theory (DFT), focusing on how it is implemented in DFT codes. MacEnulty talks about what is contained in a PAW dataset and how to derive a pseudopotential from said dataset.  This talk is followed by a short discussion on the manifestation of PAW in the LDA+U formalism. See original YouTube posting for full reference and figure listings.
A presentation by Prof. David O’Regan of Trinity College Dublin on June 16, 2021 at the Psi-k School “DFT and Models 2021 – Bridging First-Principles Calculations and Effective Hamiltonians” hosted by IIT Genova, Italy. With thanks to Psi-k and the organisers.
Calculation of the magnetostatic dipole-dipole correction to periodic spin-density functional theory using an auxiliary magnetic charge density (link to paper). This research was conducted by L. MacEnulty and Prof. David O’Regan and presented by L. MacEnulty at the MRS Spring Meeting in April of 2021. This research was funded by Science Foundation Ireland through the Advanced Materials and Bioengineering Research Centre (AMBER, Grant No. 12/RC/2278).
PhD candidate Lórien MacEnulty describes qToM research in three minutes to a general francophone audience at the international finals of the Ma Thèse en 180 Secondes competition in October 2022. MacEnulty, whose attendance of the final was funded by the Irish Universities Association, represented Ireland as a guest nation in this competition otherwise comprising only francophone countries. Read MacEnulty’s profile here.