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

Abstract

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.

References in corpus (4)

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Cited by in corpus (7)

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• Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density
• The role of disorder in NaO${}_2$ and its implications for Na-O${}_2$ batteries