Polarizability of molecular chains: A self-interaction correction approach

被引：56

作者：

Pemmaraju, C. D. ^{[1
,2
]}

Sanvito, S. ^{[1
,2
]}

Burke, K. ^{[3
,4
]}

机构：

[1] Trinity Coll Dublin, Sch Phys, Dublin 2, Ireland

[2] Trinity Coll Dublin, CRANN, Dublin 2, Ireland

[3] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA

[4] Univ Calif Irvine, Dept Phys, Irvine, CA 92697 USA

来源：

PHYSICAL REVIEW B | 2008年 / 77卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.77.121204

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Standard density functional approximations greatly overestimate the static polarizability of long-chain polymers, but Hartree-Fock or exact exchange calculations do not. We show that simple self-interaction corrected approximations afford a viable alternative for accurate polarizability calculations within density functional theory.

引用

页数：4

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