Department of Physics, Université Libre de Bruxelles, Campus Plaine, Brussels, Belgium.
J Chem Phys. 2011 Nov 7;135(17):174111. doi: 10.1063/1.3658736.
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.
我们提出了一种方法来对自洽电子输运计算中出现的非平衡定态进行稳定性分析。非平衡定态由单粒子密度矩阵的定态非线性动力学方程的自洽解给出。我们通过在定态附近线性化动力学方程来得到稳定矩阵，并分析其谱的实部以评估定态的渐近时间行为。我们在哈特ree-fock 和线性响应绝热含时密度泛函理论内推导出稳定矩阵的表达式。在带有局部库仑相互作用的自旋简并单能级分子中电子输运的非平衡哈特ree-fock 近似内，我们对多个定态的稳定性进行了分析。
