Density-based mixing parameter for hybrid functionals

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 the Fock exchange with DFT functionals. In spite of its 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 approach is able to cut significantly the error of traditional hybrid functionals for large and small gap materials, while retaining a good description of the structural properties. Moreover, its implementation is simple and leads to a negligible increase of the computational time.
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Submitted on : Thursday, February 10, 2011 - 10:54:54 AM
Last modification on : Wednesday, March 27, 2019 - 4:26:01 PM

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Miguel A. L. Marques, Julien Vidal, Micael Oliveira, Lucia Reining, Silvana Botti. Density-based mixing parameter for hybrid functionals. Physical Review B : Condensed matter and materials physics, American Physical Society, 2011, 83, pp.035119. ⟨10.1103/PhysRevB.83.035119⟩. ⟨hal-00564832⟩

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