Density functional theory of the electrical conductivity of molecular devices

被引：118

作者：

Burke, K

Car, R

Gebauer, R

机构：

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

[2] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

[3] Princeton Univ, Princeton Inst Sci & Technol Mat PRISM, Princeton, NJ 08544 USA

[4] Abdus Salam Int Ctr Theoret Phys, I-34014 Trieste, Italy

[5] Natl Simulat Ctr, INFM Democritos, I-34013 Trieste, Italy

来源：

PHYSICAL REVIEW LETTERS | 2005年 / 94卷 / 14期

关键词：

D O I：

10.1103/PhysRevLett.94.146803

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is shown to match the adiabatic conductivity, thereby recovering the Landauer result.

引用

页数：4

共 26 条

[1] ELECTRICAL LINEAR-RESPONSE THEORY IN AN ARBITRARY MAGNETIC-FIELD - A NEW FERMI-SURFACE FORMATION [J].