论文标题
改进适用于响应功能的布里鲁因区域集成的四面体方法
Improved tetrahedron method for the Brillouin-zone integration applicable to response functions
论文作者
论文摘要
我们改进了线性四面体方法，以克服凸（凹入）函数积分的高估（低估）引起的系统误差。我们的方法适用于各种类型的计算，例如总能量，HARGE（自旋）密度，响应函数和声子频率，与Blöchl校正相反，该计算仅适用于前两个。我们通过在MGB $ _2 $和FCC锂中计算声子来证明我们的方法的能力。
We improve the linear tetrahedron method to overcome systematic errors due to overestimations (underestimations) in integrals for convex (concave) functions, respectively. Our method is applicable to various types of calculations such as the total energy, the harge (spin) density, response functions, and the phonon frequency, in contrast with the Blöchl correction, which is applicable to only the first two. We demonstrate the ability of our method by calculating phonons in MgB$_2$ and fcc lithium.
