Stability analysis of multiple nonequilibrium fixed points in self-consistent electron transport calculations

被引：23

作者：

Dzhioev, Alan A. ^{[1
,2
]}

Kosov, D. S. ^{[1
]}

机构：

[1] Univ Libre Brussels, Dept Phys, B-1050 Brussels, Belgium

[2] Joint Inst Nucl Res, Bogoliubov Lab Theoret Phys, RU-141980 Dubna, Russia

来源：

JOURNAL OF CHEMICAL PHYSICS | 2011年 / 135卷 / 17期

关键词：

density functional theory; electron transport theory; HF calculations; SCF calculations; MODEL;

D O I：

10.1063/1.3658736

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：

We present a method to perform stability analysis of nonequilibrium fixed points appearing in self-consistent electron transport calculations. The nonequilibrium fixed points are given by the self-consistent solution of stationary, nonlinear kinetic equation for single-particle density matrix. We obtain the stability matrix by linearizing the kinetic equation around the fixed points and analyze the real part of its spectrum to assess the asymptotic time behavior of the fixed points. We derive expressions for the stability matrices within Hartree-Fock and linear response adiabatic time-dependent density functional theory. The stability analysis of multiple fixed points is performed within the nonequilibrium Hartree-Fock approximation for the electron transport through a molecule with a spin-degenerate single level with local Coulomb interaction. (C) 2011 American Institute of Physics. [doi:10.1063/1.3658736]

引用

页数：7

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