Improved tetrahedron method for the Brillouin-zone integration applicable to responsefunctions
Phys. Rev. B
Phys. Rev. B ( DOI: http://dx.doi.org/10.1103/PhysRevB.89.094515 )
Mitsuaki Kawamura、Yoshihiro Gohda、Shinji Tsuneyuki ( Tokyo Univ. )
Abstract
We improve the linear tetrahedron method to overcome systematic errors due tooverestimations (underestimations) in integrals for convex (concave) functions, respectively.
Our method is applicable to various types of calculations such as the total energy, the charge(spin) density, response functions, and the phonon frequency, in contrast with the Bl¨ochlcorrection, which is applicable to only the first two.
We demonstrate the ability of our methodby calculating phonons in MgB2 and fcc lithium.
Our method is applicable to various types of calculations such as the total energy, the charge(spin) density, response functions, and the phonon frequency, in contrast with the Bl¨ochlcorrection, which is applicable to only the first two.
We demonstrate the ability of our methodby calculating phonons in MgB2 and fcc lithium.
