| Description |
The energetics and spatial extent of one-particle states, often described by orbitals in electronic structure theory, forms the basis of chemical reactivity and electron transport theory. The range of energies spanned by these states is wide, from a few tenths of an eV to several keV. On the lower-energy side, we find some of the nature's squishiest electronic states, including the hydrated electron, dipole-bound anions, and superatomic molecular orbitals of fullerenes. On the higher-energy end, core one-particle states, accessible via X-ray spectroscopy, act as signatures of local electronic structure,
Modeling and understanding these electronic states pose scale and accuracy challenges due to inherent many-body physics. I will show that combining many-body methods, density functional theory and relativistic methods is necessary (but sometimes not sufficient) to model these states.
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