A fast and reliable method for the calculation of band structure of solids with hybrid functionals

Details A fast and reliable method for the calculation of band structure of solids with hybrid functionals A fast and reliable method for the calculation of band structure of solids with hybrid functionals

2011-06-02

arxiv.org/abs/1106.0434v2

Phys. Lett. A 376, 879 (2012)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1016/j.physleta.2012.01.022

A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus semilocal exchange) calculated in the basis of the semilocal orbitals, the computational time is drastically reduced, while keeping the accuracy of the results obtained with hybrid functionals when applied without any approximations.

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