Quasiparticle correction for electronic transport in molecular wires

被引：6

作者：

Gagliardi, Alessio ^{[1
]}

Niehaus, Thomas A. ^{[1
]}

Frauenheim, Thomas ^{[1
]}

Pecchia, Alessandro ^{[2
]}

Di Carlo, Aldo ^{[2
]}

机构：

[1] Univ Bremen, Bremen Ctr Computat Mat Sci, D-28359 Bremen, Germany

[2] Univ Roma Tor Vergata, Dept Elect Engn, I-00133 Rome, Italy

来源：

JOURNAL OF COMPUTATIONAL ELECTRONICS | 2007年 / 6卷 / 1-3期

关键词：

Molecular electronics; Electron-electron interaction; GW; Landauer-Butticker;

D O I：

10.1007/s10825-006-0134-2

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

In this paper we present calculations of ballistic transport in molecular wires. The calculations are performed using an approximated version of the GW correction in the plasmon-pole framework, which is used to improve the starting Density Functional Theory energy spectrum of the molecule between metallic leads. We show that this correction reduces the error of the correlation part for the electron energy. Finally a model with complex bands is implemented in order to get the damping regime for long polymers.

引用

页码：345 / 348

页数：4

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