Browsing Trinity College Dublin Theses & Dissertations by Sponsor "Royal Society"
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A self-contained ground-state approach for the correction of self-interaction error in approximate density-functional theory (Trinity College Dublin. School of Physics. Discipline of Physics, 2018)Density functional theory (DFT), in its approximate Kohn-Sham formalism, is a highly-acclaimed computational tool that affords the practical and expeditious calculation of ground-state properties of molecules and solids, ...