Abstract
This article addresses the problem of an efficient description of the transient electron transport in (primarily small open) quantum systems out of equilibrium. It provides an overview and critical review of the use of causal Ansatzes with the accent on derivation of (quantum) transport equations from the standard Kadanoff–Baym (KB) equations for the non-equilibrium Green’s functions (NEGF). The family of causal Ansatzes originates from the well-known Generalized Kadanoff–Baym Ansatz (GKBA). The Ansatz technique has been fairly successful in practice. Recently, the scope of the method has been extended towards more “difficult” cases and its success can be assessed more precisely. This general picture is demonstrated and analyzed in detail for a variant of the generic molecular island model, an Anderson impurity linked between two bulk metallic leads by tunneling junctions. First, the KB equations are reduced to a non-Markovian generalized master equation (GME) by means of a general causal Ansatz. Further reduction to a Markovian master equation is achieved by partly relaxing the strictly causal character of the theory. For the model narrowed down to ferromagnetic leads, the transient currents are spin polarized and the tunneling functions have a complex spectral structure. This has prompted deriving explicit conditions for the use of an Ansatz. To extend the applicability range of the GME, approximate vertex corrections to the Ansatz were introduced and used with success. Finally, the relation of the GME description to possible non-equilibrium generalizations of the fluctuation–dissipation theorem is shown, extended beyond the present model within the NEGF formalism and physically interpreted in terms of a simplified kinetic theory of non-equilibrium electrons in open quantum systems.
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Notes
We can see from the time arguments of KBA that this Ansatz exhibits anticausal features. This corresponds to the construction of the scattering integrals (completed collisions) in the true Boltzmann equation for a quasiparticle distribution function [65]
The above symbolic forms of the KBA and GKBA seem to be nearly equivalent in an equilibrium state—homogeneous in time. In fact, the relation between the KBA proper and the GKBA is far more complicated. To see it, let us go to the Wigner representation using variables \((\omega ,k,r,t)\). Kadanoff and Baym suggested that the form of the exact equilibrium Green’s function fluctuation–dissipation theorem (FDT), cf. para. 5.3.1 below,
is approximately valid also in near equilibrium situations. In addition they also assumed the quasiparticle behavior of the system and they used the spectral function centered around the quasiparticle energy. Correspondingly, they suggested to use for the derivation of quantum transport equations the couple of the following approximate relations:
where \( \varepsilon (k,r,t)\) is the quasiparticle energy. This provides the possibility to express the energy argument of f via quasiparticle energy \(\varepsilon (k,r,t)\) and to arrive at the KBA proper:
Thus, the KBA is based on the use of the quasiparticle distribution function f, which, in general, is not equal to the single particle density matrix \(\rho \) used in the GKBA. Therefore, in general the KBA and the GKBA do not coincide. They also do not represent exact identities even in equilibrium. For details about the Wigner representation and the differences between the KBA and the GKBA, see [65, 126, 134, 179].
Thus, we leave the idea of anticausal Ansatzes [45, 126, 139] and adopt different approach motivated by the causal structure of NEGF, so we will discuss causal approximations leading to effective transport theories. By this step we will leave aside equations for quasiparticle distribution function. This approach was the original approach designed already by KB, which was, however, limited to the quasiclassical approximation, moderate changes in time and long time asymptotics. We will construct transport equations of the single particle density matrix which covers also fast and abrupt dynamical processes
That may be changed in the future, at least for certain problems, for which a fast algorithm of a direct solution of the KB equations was reported in Ref. [226].
Abbreviations
- GF:
-
Green functions
- NEGF:
-
Non-equilibrium green functions
- OPDM:
-
One-particle density matrix
- FDT:
-
Fluctuation–dissipation theorem
- NE FDT:
-
Non-equilibrium fluctuation–dissipation theorem
- IC:
-
Initial condition
- KB:
-
Kadanoff–Baym
- HF:
-
Hartree–Fock
- KBA:
-
Kadanoff–Baym Ansatz
- GKBA:
-
Generalized Kadanoff–Baym Ansatz
- FGKBA:
-
Free-particle (propagators) generalized Kadanoff–Baym Ansatz
- QGKBA:
-
Quasiparticle (propagators) generalized Kadanoff–Baym Ansatz
- RQGKBA:
-
Renormalized quasiparticle generalized Kadanoff–Baym Ansatz
- XGKBA:
-
Causal Ansatz (GKBA-like) with propagators \(G^R_X\) and \(G^A_X\)
- CGKBA:
-
Corrected generalized Kadanoff–Baym Ansatz
- EOM:
-
Equations of motion
- DE:
-
Dyson equation
- RE:
-
Reconstruction equations
- KBE:
-
Kadanoff–Baym equation
- GKBE:
-
Generalized Kadanoff–Baym equation
- PQKE:
-
Precursor quantum kinetic equation
- PQTE:
-
Precursor quantum transport equation
- QTE:
-
Quantum transport equation
- QKE:
-
Quantum kinetic equation
- QBE:
-
Quantum Boltzmann equation
- GME:
-
Generalized master equation
- ME:
-
Master equation
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Špička, V., Velický, B. & Kalvová, A. Relation between full NEGF, non-Markovian and Markovian transport equations. Eur. Phys. J. Spec. Top. 230, 771–808 (2021). https://doi.org/10.1140/epjs/s11734-021-00109-w
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DOI: https://doi.org/10.1140/epjs/s11734-021-00109-w