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Density-based mixing parameter for hybrid functionals

Authors: M.A.L. Marques, J. Vidal, M.J.T. Oliveira, L. Reining, S. Botti

Ref.: Phys. Rev. B 83, 035119 (2011)

Abstract: A very popular ab-initio scheme to calculate electronic properties in solids is the use of hybrid functionals in density functional theory (DFT) that mixes a portion of Fock exchange with DFT functionals. In spite of their success, a major problem still remains, related to the use of one single mixing parameter for all materials. Guided by physical arguments that connect the mixing parameter to the dielectric properties of the solid, and ultimately to its band gap, we propose a method to calculate this parameter from the electronic density alone. This method is able to cut significantly the error of traditional hybrid functionals for large and small gap materials, while retaining a good description of structural properties. Moreover, its implementation is simple and leads to a negligible increase of the computational time.

DOI: 10.1103/PhysRevB.83.035119

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