Reconciling ionization energies and band gaps of warm dense matter derived with ab initio simulations and average atom models
G. Massacrier,
M. Böhme,
J. Vorberger
et al.
Abstract:Average atom (AA) models allow one to efficiently compute electronic and optical properties of materials over a wide range of conditions and are often employed to interpret experimental data. However, at high pressure, predictions from AA models have been shown to disagree with results from ab initio computer simulations. Here we reconcile these deviations by developing an innovative type of AA model, AvIon, that computes the electronic eigenstates with novel boundary conditions within the ion sphere. Bound an… Show more
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