Poisson equation in the Kohn-Sham Coulomb problem

被引：53
|
作者：
Manby, FR [1 ]
Knowles, PJ [1 ]
机构：
[1] Univ Birmingham, Sch Chem, Birmingham B15 2TT, W Midlands, England
来源：
PHYSICAL REVIEW LETTERS | 2001年 / 87卷 / 16期
关键词：
D O I：
10.1103/PhysRevLett.87.163001
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We apply the Poisson equation to the quantum mechanical Coulomb problem for many-particle systems. By introducing a suitable basis set, the two-electron Coulomb integrals become simple overlaps. This offers the possibility of very rapid linear-scaling treatment of the Coulomb contribution to Kohn-Sham theory.
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页数：3
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