Zero-bias molecular electronics: Exchange-correlation corrections to Landauer's formula

被引：156

作者：

Koentopp, M ^{[1
]}

Burke, K

Evers, F

机构：

[1] Rutgers State Univ, Dept Chem & Chem Biol, Piscataway, NJ 08854 USA

[2] Forschungszentrum Karlsruhe, Inst Nanotechnol, D-76021 Karlsruhe, Germany

[3] Univ Karlsruhe, Inst Theor Kondensierten Mat, D-76128 Karlsruhe, Germany

来源：

PHYSICAL REVIEW B | 2006年 / 73卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.73.121403

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We show that standard first principles calculations of transport through single molecules miss exchange-correlation corrections to the Landauer formula-the conductance is calculated at the Hartree level. Furthermore, the lack of derivative discontinuity in approximations can cause large errors for molecules weakly coupled to the electrodes. From the Kubo response theory, both the Landauer formula and these corrections in the limit of zero bias are derived and calculations are presented.

引用

页数：4

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