English

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

Superconductivity 2022-03-30 v1

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 Bl\"ochl correction, which is applicable to only the first two. We demonstrate the ability of our method by calculating phonons in MgB2_2 and fcc lithium.

Keywords

Cite

@article{arxiv.2203.15648,
  title  = {Improved tetrahedron method for the Brillouin-zone integration applicable to response functions},
  author = {Mitsuaki Kawamura and Yoshihiro Gohda and Shinji Tsuneyuki},
  journal= {arXiv preprint arXiv:2203.15648},
  year   = {2022}
}

Comments

9pages, 8 figures

R2 v1 2026-06-24T10:30:25.331Z