Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Thomas Bischoff, Igor Reshetnyak & Alfredo Pasquarello
We describe a nonempirical procedure for achieving accurate band gaps of extended systems through the insertion of suitably defined potential probes. By enforcing Koopmans' condition on the resulting localized electronic states, we determine the optimal fraction of Fock exchange to be used in the adopted hybrid functional. As potential probes, we consider point defects, the hydrogen interstitial, and various adjustable potentials that allow us to vary the energy level of the localized state in the...
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