Hybrid functional pseudopotentials

Abstract

The consistency between the exchange-correlation functional used in pseudopotential construction and in the actual density functional theory calculation is essential for the accurate prediction of fundamental properties of materials. However, routine hybrid density functional calculations at present still rely on GGA pseudopotentials due to the lack of hybrid functional pseudopotentials. Here, we present a scheme for generating hybrid functional pseudopotentials, and we analyze the importance of pseudopotential density functional consistency for hybrid functionals. We benchmark our PBE0 pseudopotentials for structural parameters and fundamental electronic gaps of the G2 molecular dataset and some simple solids. Our results show that using our new PBE0 pseudopotentials in PBE0 calculations improves agreement with respect to all-electron calculations.

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• Uncertainty of DFT calculated mechanical and structural properties of solids due to incompatibility of pseudopotentials and exchange-correlation functionals
• Machine learning for accuracy in density functional approximations
• A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides
• Implementation of the hybrid exchange-correlation functionals in the SIESTA code
• Guest-induced phase transition leads to polarization enhancement in MHyPbCl3