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

Alan A. Dzhioev, D. S. Kosov
2011 Journal of Chemical Physics  
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
more » ... pressions 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.
doi:10.1063/1.3658736 pmid:22070296 fatcat:c6nzvtcedrg7tnvgel324h2t3y