Lórien MacEnulty
Theoretical physics
Quantum simulation
Trinity College Dublin
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Lórien (they/them) earned bachelor's degrees in physics, mathematics and news journalism from Drake University in Iowa, USA. Now in Ireland working in the Quantum Theory of Materials group at Trinity College Dublin, Lórien’s research pertains to ensuring the accurate description and prediction of material properties—such as total energies, band gaps and magnetism—using density functional theory (DFT). They utilize a variety of DFT programs to abet their scientific queries, notably Abinit, for which they are an active developer (check out their renovated Linear Response utility lrUJ and ONETEP. Lórien studies solid and molecular systems with environmentally sustainable technological applications, including kesterite solar cells, lithium ion battery cathodes, transition metal oxides, MOFs with spin crossover applications, and Prussian Blue Analogues. More technically, Lórien studies the first principles determination and functional behavior of particular mathematical mechanisms—the Hubbard U and Hund’s J parameters, designed to compensate for tenacious errors intrinsic to DFT as a theory—as functions of projectors.

Key words

density functional theory, Hubbard U, Hund's J, magnetism, spin, exchange, modeling, quantum theory of materials