Improved tetrahedron method for the Brillouin-zone integration applicable to response functions

Abstract

We improve the linear tetrahedron method to overcome systematic errors due to overestimations (underestimations) in integrals for convex (concave) functions, respectively. Our method is applicable to various types of calculations such as the total energy, the harge (spin) density, response functions, and the phonon frequency, in contrast with the Blöchl correction, which is applicable to only the first two. We demonstrate the ability of our method by calculating phonons in MgB${}_2$ and fcc lithium.

9pages, 8 figures

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• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

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