Kohn-Sham equations for nanowires with direct current

被引：30

作者：

Kosov, DS ^{[1
]}

机构：

[1] Goethe Univ Frankfurt, Inst Phys & Theoret Chem, D-60439 Frankfurt, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 119卷 / 01期

关键词：

D O I：

10.1063/1.1584661

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The paper describes the derivation of the Kohn-Sham equations for a nanowire with direct current. A value of the electron current enters the problem as an input via a subsidiary condition imposed by pointwise Lagrange multiplier. Using the constrained minimization of the Hohenberg-Kohn energy functional, we derive a set of self-consistent equations for current carrying orbitals of the molecular wire. (C) 2003 American Institute of Physics.

引用

页码：1 / 5

页数：5

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