Browsing School of Physics by Subject "theoretical spectroscopy"
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Corrective First-Principles Approaches for the Theoretical Spectroscopy of Transition-Metal Systems
(Trinity College Dublin. School of Physics. Discipline of Physics, 2018)Density-functional theory within its practical, widespread Kohn-Sham formalism (KS-DFT), is an effective approach for providing the starting point for advanced first-principles spectroscopy simulations of molecules and ...