OPTIMAL MESHES FOR INTEGRALS IN REAL-SPACE AND RECIPROCAL-SPACE UNIT CELLS

被引：205
|
作者：
MORENO, J [1 ]
SOLER, JM [1 ]
机构：
[1] UNIV AUTONOMA MADRID,DEPT FIS MAT CONDENSADA,E-28049 MADRID,SPAIN
来源：
PHYSICAL REVIEW B | 1992年 / 45卷 / 24期
关键词：
D O I：
10.1103/PhysRevB.45.13891
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We present a detailed method to construct uniform meshes for fast Fourier transforms in electronic-structure calculations. We show that a drastic reduction in the mesh size can be frequently achieved by using an unconventional set of primitive lattice vectors. The same method can be applied also to obtain optimum sets of special points for Brillouin-zone integrals, generalizing previous schemes.
引用
收藏
页码：13891 / 13898
页数：8
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