288 research outputs found
Dispersion and lineshape of plasmon satellites in one, two and three dimensions
Using state-of-the-art many-body Green's function calculations based on the
"GW plus cumulant" approach, we analyze the properties of plasmon satellites in
the electron spectral function resulting from electron-plasmon interactions in
one-, two- and three-dimensional systems. Specifically, we show how their
dispersion relation, lineshape and linewidth are related to the properties of
the constituent electrons and plasmons. To gain insight into the many-body
processes giving rise to the formation of plasmon satellites, we connect the
"GW plus cumulant" approach to a many-body wavefunction picture of
electron-plasmon interactions and introduce the coupling-strength weighted
electron-plasmon joint-density states as a powerful concept for understanding
plasmon satellites.Comment: 6 papers, 2 figure
Combining the Δ--self-consistent-field and gw methods for predicting core electron binding energies in periodic solids
For the computational prediction of core electron binding energies in solids, two distinct kinds of modeling strategies have been pursued: the Δ-Self-Consistent-Field method based on density functional theory (DFT), and the GW method. In this study, we examine the formal relationship between these two approaches and establish a link between them. The link arises from the equivalence, in DFT, between the total energy difference result for the first ionization energy, and the eigenvalue of the highest occupied state, in the limit of infinite supercell size. This link allows us to introduce a new formalism, which highlights how in DFT─even if the total energy difference method is used to calculate core electron binding energies─the accuracy of the results still implicitly depends on the accuracy of the eigenvalue at the valence band maximum in insulators, or at the Fermi level in metals. We examine whether incorporating a quasiparticle correction for this eigenvalue from GW theory improves the accuracy of the calculated core electron binding energies, and find that the inclusion of vertex corrections is required for achieving quantitative agreement with experiment
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