2022/03/29 by Mitsuaki Kawamura, Yoshihiro Gohda, Shinji Tsuneyuki
Physics and Astronomy · #cond-mat.supr-con
paper · pdf · doi:10.1103/physrevb.89.094515
published as Phys. Rev. B 89, 094515 (2014) · 9pages, 8 figures
arxiv created 2022/03/29 · arxiv updated 2022/03/30
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 MgB2 and fcc lithium.