Abstract
State-of-the-art theory addresses single-electron excitations in condensed matter by linking density-functional theory (DFT) with many-body perturbation theory. In actual calculations it is common to employ the pseudopotential (PP) approach, where pseudo-wave-functions enter the calculation of the self-energy, and the core-valence interaction is treated at the DFT level. In this Letter we present accurate all-electron calculations of the self-energy and systematically compare the results to those of PP calculations. The analysis for a range of different materials reveals that both above mentioned approximations are indeed problematic.
Highlights
The electron band structure is the central quantity in the characterization of the electronic properties of a solid
G0W0 pseudopotential (PP) calculations have been impressively successful in reproducing band gaps of semiconductors and insulators [3]
Our results reveal that more care is necessary when employing the standard PP approach to excited states, or in other words, safe grounds are only found in all-electron studies
Summary
The electron band structure is the central quantity in the characterization of the electronic properties of a solid. Pseudo-wave-functions (black/magenta) and core-valence partitioning (gray/orange) contribution to the discrepancies between the AE and PP G0W0 correction to the fundamental band gap (in eV).
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