Browsing Physics (Scholarly Publications) by Sponsor "SFI/HEA Irish Centre for High-End Computing (ICHEC)"
Now showing items 1-3 of 3
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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 ...