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arXiv:1102.1657 · The Journal of Chemical Physics

Second-order post-Hartree–Fock perturbation theory for the electron current

Alan A. Dzhioev, Daniel S. Kosov

Published Apr 18, 2011• 21 citations
arXivHTMLPDF

Abstract

Based on the super-fermion representation of quantum kinetic equations we develop nonequilibrium, post-Hartree-Fock many-body perturbation theory for the current through a region of interacting electrons. We apply the theory to out of equilibrium Anderson model and discuss practical implementation of the approach. Our calculations show that nonequilibrium electronic correlations may produce significant quantitative and qualitative corrections to mean-field electronic transport properties.

DOI
10.1063/1.3581098

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Based on the super-fermion representation of quantum kinetic equations we develop nonequilibrium, post-Hartree-Fock many-body perturbation theory for the current through a region of interacting electrons. We apply the theory to out of equilibrium Anderson model and discuss practical implementation of the approach. Our calculations show that nonequilibrium electronic correlations may produce significant quantitative and qualitative corrections to mean-field electronic transport properties.
We study time-dependent electron transport through an Anderson model. The electronic interactions on the impurity site are included via the self-energy approximations at Hartree-Fock (HF), second Born (2B), GW, and TTT-matrix levels as well as within a time-dependent density functional (TDDFT) scheme based on the adiabatic Bethe-ansatz local density approximation (ABALDA) for the exchange-correlation potential. The Anderson model is driven out of equilibrium by applying a bias to the leads, and its nonequilibrium dynamics is determined by real-time propagation. The time-dependent currents and densities are compared to benchmark results obtained with the time-dependent density matrix renormalization group (tDMRG) method. Many-body perturbation theory beyond HF gives results in close agreement with tDMRG, especially within the 2B approximation. We find that the TDDFT approach with the ABALDA approximation produces accurate results for the densities on the impurity site, but overestimates the currents. This problem is found to have its origin in an overestimation of the lead densities, which indicates that the exchange-correlation potential must attain nonzero values in the leads.
The problem of quantum dynamics in open systems has gained attention in recent decades and not the least due to the advances made in quantum transport in molecular systems. The main motivation behind quantum transport and molecular electronics is the futuristic goal to be able at some point to replace, or to complement, the silicon-based technology and to make the electronic devices faster. On a fundamental level, one has to deal with time-dependent processes where electron-electron or electron- phonon interactions are of great importance, and they can cause profound quantitative and qualitative changes on the physical and dynamical properties of electronic systems compared to the non-interacting case. Most of the studies of quantum transport have been focused on the steady-state description while neglecting the short-time dynamics. However, the dynamical effects are of great importance since fast- switching processes play a pivotal role in the operation of future devices. We studied the problem of time-dependent electron transport through the Anderson impurity model by using many-body perturbation theory (MBPT) together with Keldysh Green’s functions as well as with time-dependent density functional theory (TDDFT). These methods were compared with numerically exact time-dependent density-matrix renormalization group (tDMRG) method. We found that the many-body perturbation theory results beyond Hartree-Fock approximation were in close agreement with tDMRG results. In addition we studied the possibility of multistablity in the density and current of an interacting nanoscale junction as well as how to reversibly switch between the multiple solutions in time domain. An accurate theoretical treatment of electron correlation even in as simple model as an interacting electron gas at metallic densities still continues to be a challenge; especially description of features in the photoemission spectra due to electron correlations provides a theoretical challenge. The many-body perturbation theory yields a systematic way to study electron-electron (electron-phonon) correlations in various systems. One of the widely used approximations in MBPT is the GW approximation in which the bare interaction line is replaced with screened interaction line in the first order exchange diagram. The GW approximation gives good estimates for the band gap values close to experimental ones but especially the self-consistent GW approximation has a number of deficiencies like washing out of plasmon features and overestimation of bandwidths compared to experiment. One way to improve GW calculations is to include vertex corrections. Unfortunately, the straightforward inclusion of vertex corrections yields negative spectra in some frequency regions. We developed a diagrammatic approach to construct self-energy approximations with positive spectral properties. Our approach consists of expressing a self-energy of response diagram as a product of half-diagrams after which a minimal set of additional diagrams is identified to construct a perfect square. We applied this method to study vertex corrections in a homogeneous electron gas. In addition we analyzed the diagrammatic content of photocurrent with density functional theory. The expression for the photocurrent was obtained as an integral over the Kohn-Sham spectral function renormalized by effective potentials that depend on the exchange correlation kernel of current density functional theory. The expression for the photocurrent gives us the angular dependence of the photocurrent but it does not provide a direct access to the kinetic energy distribution of the photoelectrons.
We develop the theory of quantum transport of electrons through systems with strong correlations between fermionic and internal spin degrees of freedom. The atomic representation for the Hamiltonian of a device and nonequilibrium Green’s functions constructed using the Hubbard operators allow overcoming difficulties in the perturbation theory encountered in the traditional approach because of a larger number of bare scattering amplitudes. Representing the matrix elements of effective interactions as a superposition of terms each of which is split in matrix indices, we obtain a simple method for solving systems of very many equations for nonequilibrium Green’s functions in the atomic representation. As a result, we obtain an expression describing the electron currents in a device one of whose sites is in tunnel coupling with the left contact and the other, with the right contact. We derive closed kinetic equations for the occupation numbers under conditions where the electron flow leads to significant renormalization of them.
Based on the formalism of thermofield dynamics we propose a concept of nonequilibrium Fock space and nonequilibrium quasiparticles for quantum many-body system in nonequilibrium steady state. We develop a general theory as well as demonstrate the utility of the approach on the example of electron transport through the interacting region. The proposed approach is compatible with advanced quantum chemical methods of electronic structure calculations such as coupled cluster theory and configuration interaction.
We describe microscopic theory for the quantum transport through finite interacting systems connected to noninteracting leads. It can be applied to small systems such as quantum dots, quantum wires, atomic chain, molecule, and so forth. The Keldysh formalism is introduced to study the nonlinear current-voltage characteristics, and general properties of the nonequilibrium Green's functions are provided. We apply the formulated to an out-of-equilibrium Anderson model that has been used widely for the Kondo effect in quantum dots. In the linear-response regime the Kubo formalism still has an advantage, because it relates the transport coefficients directly to the correlation functions defined with respect to the thermal equilibrium, and it has no ambiguities about a profile of the inner electric field. We introduce a many-body transmission coefficient, by which the dc conductance can be expressed in a Landauer-type form, quite generally. We also discuss transport properties of the Tomonaga-Luttinger liquid, which has also been an active field of research in this decade.
The concept of electronic correlations plays an important role in modern condensed matter physics. It refers to interaction effects which cannot be explained within a static mean‐field picture as provided by Hartree‐Fock theory. Electronic correlations can have a very strong influence on the properties of materials. For example, they may turn a metal into an insulator (Mott‐Hubbard metal‐insulator transition). In these lecture notes I (i) introduce basic notions of the physics of correlated electronic systems, (ii) discuss the construction of mean‐field theories by taking the limit of high lattice dimensions, (iii) explain the simplifications of the many‐body perturbation theory in this limit which provide the basis for the formulation of a comprehensive mean‐field theory for correlated fermions, the dynamical mean‐field theory (DMFT), (v) derive the DMFT self‐consistency equations, and (vi) apply the DMFT to investigate electronic correlations in models and materials.