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
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
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页码:1 / 5
页数:5
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