Density-based mixing parameter for hybrid functionals
By Miguel A. L. Marques, J. Vidal, Micael J. T. Oliveira, L. Reining, Silvana Botti. 2010
270 citations recorded by the source corpus.
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.
Subfields: Condensed Matter Physics, Electrical and Electronic Engineering, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/60cd71397eda8041d9b738e3987ac015ee676d7f
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In Electrical and Electronic Engineering
In Materials Chemistry
Citations in the corpus
- Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning (2020, background): “This is also consistent with the interpretation of hybrid functionals as approximations to the self-energy of the many-body GW theory 39 .”