Kavli Affiliate: Jeffrey B. Neaton
| First 5 Authors: Dahvyd Wing, Guy Ohad, Jonah B. Haber, Marina R. Filip, Stephen E. Gant
| Summary:
Accurate prediction of fundamental band gaps of crystalline solid state
systems entirely within density functional theory is a long standing challenge.
Here, we present a simple and inexpensive method that achieves this by means of
non-empirical optimal tuning of the parameters of a screened range-separated
hybrid functional. The tuning involves the enforcement of an ansatz that
generalizes the ionization potential theorem to the removal of an electron in
an occupied state described by a localized Wannier function in a modestly sized
supercell calculation. The method is benchmarked against experiment for a set
of systems ranging from narrow band gap semiconductors to large band gap
insulators, spanning a range of fundamental band gaps from 0.2 to 14.2 eV and
is found to yield quantitative accuracy across the board, with a mean absolute
error of $sim$0.1 eV and a maximal error of $sim$0.2 eV.
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