Dataset Open Access

DFT/DFT-MD IPD Publication Data

Böhme, Maximilian

Massacrier, Gerard; Soubiran, Francois
Vorberger, Jan; Militzer, Burkhard

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. We represent a new innovative AA model, AvIon, that computes the electronic eigenstates with novel boundary conditions within the ion sphere. Bound and free states are derived consistently. We drop the common AA assumption that the free-particle spectrum starts at the potential threshold, which we found to be incompatible with ab initio calculations. We perform ab initio simulations of crystalline and liquid carbon and aluminum over a wide range of densities and show that the computed band structure is in very good agreement with predictions from AvIon.

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