Real-space, real-time method for the dielectric function

被引:261
作者
Bertsch, GF [1 ]
Iwata, JI
Rubio, A
Yabana, K
机构
[1] Univ Washington, Dept Phys, Seattle, WA 98195 USA
[2] Univ Washington, Natl Inst Nucl Theory, Seattle, WA 98195 USA
[3] Univ Tsukuba, Inst Phys, Tsukuba, Ibaraki 3058571, Japan
[4] Donostia Int Phys Ctr, San Sebastian, Spain
[5] Univ Valladolid, Dept Fis Teor, E-47011 Valladolid, Spain
来源
PHYSICAL REVIEW B | 2000年 / 62卷 / 12期
关键词
D O I
10.1103/PhysRevB.62.7998
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We present an algorithm to calculate the linear response of periodic systems in the time-dependent density functional theory, using a real-space representation of the electron wave functions and calculating the dynamics in real time. The real-space formulation increases the efficiency for calculating the interaction, and the realtime treatment decreases storage requirements and allows the entire frequency-dependent dielectric function to be calculated at once. We give as examples the dielectric functions of a simple metal, lithium, and an elemental insulator, diamond.
引用
收藏
页码:7998 / 8002
页数:5
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