Kavli Affiliate: Jeffrey B. Neaton
| First 5 Authors: Guy Ohad, María Camarasa-Gómez, Jeffrey B. Neaton, Ashwin Ramasubramaniam, Tim Gould
| Summary:
Optimal tuning of functional parameters in density functional theory
approximations, based on enforcing the ionization potential theorem, has
emerged as the method of choice for the non-empirical prediction of the
electronic structure of finite systems. This method has recently been extended
to the bulk limit, based on an ansatz that generalizes the ionization potential
theorem to the removal of an electron from a localized Wannier orbital. This
Wannier-localization based optimal tuning method has been shown to be highly
successful for a wide range of periodic systems, accurately predicting
electronic and optical properties. However, a rigorous theoretical
justification for its foundational ansatz has been lacking. Here, we establish
an ionization potential condition for the removal of a localized electron, by
extending the piecewise linearity and Janak’s theorems in density functional
theory. We also provide numerical evidence supporting our theory.
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