Browsing School of Physics by Sponsor "SFI/HEA Irish Centre for High-End Computing (ICHEC)"
Now showing items 1-4 of 4
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Machine learning density functional theory for the Hubbard model
(2019)The solution of complex many-body lattice models can often be found by defining an energy functional of the relevant density of the problem. For instance, in the case of the Hubbard model the spin-resolved site occupation is ... -
Machine-learning semilocal density functional theory for many-body lattice models at zero and finite temperature
(2021)We introduce a machine-learning density-functional-theory formalism for the spinless Hubbard model in one dimension at both zero and finite temperature. In the zero-temperature case this establishes a one-to-one ... -
Reactivity of transition-metal alloys to oxygen and sulfur
(2021)Oxidation and tarnishing are the two most common initial steps in the corrosive process of metals at ambient conditions. These are always initiated with O and S binding to a metallic surface, so that one can use the ... -
Towards data-driven magnetic materials discovery
(Trinity College Dublin. School of Physics. Discipline of Physics, 2017)Magnetic materials underpin many of the technologies that define the world we live in. Despite the tremendous technological progress, the discovery of new magnetic materials has been rather slow. In this Thesis we explore ...