科研之友
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摘要
We construct hybrid functionals in a nonempirical way by fixing the fraction of Fock exchange through either the long-range screening or the generalized Koopmans' condition applied to defect charge-transition levels. These functionals not only give band gaps of solids as accurate as state-of-the-art GW calculations, but are also capable of describing polaronic distortions. The Koopmans' condition is found to be satisfied across a series of defects, to the point of achieving accurate band gaps through a hydrogen probe. Extension to range-separated functionals demonstrates the robustness of the present approach.
- 出版日期2018-3-26
