28 citations · 47 across the 5 of their papers we have counts for
5 papers
Accurate bandgaps of photovoltaic kesterites from first-principles DFT+U
Andrew C. Burgess, Lórien MacEnulty, Ethan D'Arcy +2
Streamlined prediction of the electronic properties of photoactive materials warrants a Density Functional Theory (DFT) based approach that (i) yields reliable bandgaps, (ii) is fr…
Benchmarking total energies with Hund's J terms in Hubbard-corrected spin-crossover chemistry
Lórien MacEnulty, João Paulo Almeida de Mendonça, Roberta Poloni +1
The effect of the Hund's J terms in various DFT+U+J corrections to semi-local spin-density functional theory is assessed for a series of four octahedrally coordinated Fe(II) spin-c…
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…
Facilities and practices for linear response Hubbard parameters U and J in Abinit
Lórien MacEnulty, Matteo Giantomassi, Bernard Amadon +2
Members of the DFT+U family of functionals are increasingly prevalent methods of addressing errors intrinsic to (semi-) local exchange-correlation functionals at minimum computatio…
Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J
Lórien MacEnulty, David D. O'Regan
High-performance batteries, heterogeneous catalysts and next-generation photovoltaics often centrally involve transition metal oxides (TMOs) that undergo charge or spin-state chang…