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DMRG method for the linear DC-conductance of one-dimensional correlated systems

Jan-Moritz Bischoff

Published Jan 1, 2019• 0 citations
Publisher

Abstract

Interesting discoveries have recently been made in the area of solid state physics and nano technology regarding electronic systems that are confined to reduced spatial dimensions. Under these circumstances the quantum nature of the electrons begins to surface. In the one-dimensional case this class of systems is therefore called quantum- or nano wires. The conductance in such quantum wires becomes quantized and is dominated by electronic correlations. The goal of this thesis was to develop a fast and efficient procedure to describe a realistic transport measurement for such systems. The method presented here is in- spired by the work of Dan Bohr et al. who used the Density Matrix Renormalization Group algorithm(DMRG) to evaluate the Kubo formula for the linear response to an applied potential. In a similar way the procedure of this thesis also computes the Kubo formula using the dynamical DMRG in order to calculate the low frequency response to an AC source-drain voltage of finite systems. Making use of a special finite size scaling allows to extrapolate the results into the thermodynamic limit and to finally obtain the linear DC-conductance. First, the theoretical framework for the new method was developed. This was fol- lowed by testing the new approach in different model systems. The first model com- prised of a tight-binding chain that was filled with spinless, noninteracting fermions. In subsequent steps the model was expanded by introducing a homogeneous in- teraction in the Luttinger liquid regime followed by inhomogeneous interaction for different chain sections. The potential impact of impurities was assessed in the above models. Lastly, the two cases of the Hubbard chain of spin- 2 1 electrons and of the Holstein model in one dimension, where Einstein phonons interact with spinless fermions, were studied. The results of the proposed method are consistent with Luttinger liquid and Lan- dauer scattering theory. In the Luttinger liquid regime the influence of phonons to the charge structure factor was confirmed. A dependency on the length of the quantum wire in the form of dissipation effects for the conductance was not observed.

DOI
10.15488/9181

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Interesting discoveries have recently been made in the area of solid state physics and nano technology regarding electronic systems that are confined to reduced spatial dimensions. Under these circumstances the quantum nature of the electrons begins to surface. In the one-dimensional case this class of systems is therefore called quantum- or nano wires. The conductance in such quantum wires becomes quantized and is dominated by electronic correlations. The goal of this thesis was to develop a fast and efficient procedure to describe a realistic transport measurement for such systems. The method presented here is in- spired by the work of Dan Bohr et al. who used the Density Matrix Renormalization Group algorithm(DMRG) to evaluate the Kubo formula for the linear response to an applied potential. In a similar way the procedure of this thesis also computes the Kubo formula using the dynamical DMRG in order to calculate the low frequency response to an AC source-drain voltage of finite systems. Making use of a special finite size scaling allows to extrapolate the results into the thermodynamic limit and to finally obtain the linear DC-conductance. First, the theoretical framework for the new method was developed. This was fol- lowed by testing the new approach in different model systems. The first model com- prised of a tight-binding chain that was filled with spinless, noninteracting fermions. In subsequent steps the model was expanded by introducing a homogeneous in- teraction in the Luttinger liquid regime followed by inhomogeneous interaction for different chain sections. The potential impact of impurities was assessed in the above models. Lastly, the two cases of the Hubbard chain of spin- 2 1 electrons and of the Holstein model in one dimension, where Einstein phonons interact with spinless fermions, were studied. The results of the proposed method are consistent with Luttinger liquid and Lan- dauer scattering theory. In the Luttinger liquid regime the influence of phonons to the charge structure factor was confirmed. A dependency on the length of the quantum wire in the form of dissipation effects for the conductance was not observed.
We improve the density-matrix renormalization group (DMRG) evaluation of the Kubo formula for the zero-temperature linear conductance of one-dimensional correlated systems. The dynamical DMRG is used to compute the linear response of a finite system to an applied ac source-drain voltage; then the low-frequency finite-system response is extrapolated to the thermodynamic limit to obtain the dc conductance of an infinite system. The method is demonstrated on the one-dimensional spinless fermion model at half filling. Our method is able to replicate several predictions of the Luttinger liquid theory such as the renormalization of the conductance in a homogeneous conductor, the universal effects of a single barrier, and the resonant tunneling through a double barrier.
In a previous paper [Bischoff and Jeckelmann, Phys. Rev. B 96, 195111 (2017)] we introduced a density-matrix renormalization group method for calculating the linear conductance of one-dimensional correlated quantum systems and demonstrated it on homogeneous spinless fermion chains with impurities. Here we present extensions of this method to inhomogeneous systems, models with phonons, and the spin conductance of electronic models. The method is applied to a spinless fermion wire-lead model, the homogeneous spinless Holstein model, and the Hubbard model. Its capabilities are demonstrated by comparison with the predictions of Luttinger liquid theory combined with Bethe ansatz solutions and other numerical methods. We find a complex behavior for quantum wires coupled to interacting leads when the sign of the interaction (repulsive/attractive) differs in the wire and leads. The renormalization of the conductance given by the Luttinger parameter in purely fermionic systems is shown to remain valid in the Luttinger liquid phase of the Holstein model with phononic degrees of freedom.
In this paper we present a novel approach combining linear response theory (Kubo) for the conductance and the Density Matrix Renormalization Group (DMRG). The system considered is one-dimensional and consists of non-interacting tight-binding leads coupled to an interacting nanostructure via weak links. Electrons are treated as spinless fermions and two different correlation functions are used to evaluate the conductance. Exact diagonalization calculations in the non-interacting limit serve as a benchmark for our combined Kubo and DMRG approach in this limit. Including both weak and strong interaction we present DMRG results for an extended nanostructure consisting of seven sites. For the strongly interacting structure a simple explanation of the position of the resonances is given in terms of hard-core particles moving freely on a lattice of reduced size.
It is now possible to create wires consisting of a single chain of atoms on an insulating substrate, with possible applications in nanoscale circuitry. However, experimental data on such systems are currently rather limited and as such a thorough theoretical investigation of such systems is required. In particular, it is useful to know to what extent the behaviour of such wires is one-dimensional - purely one-dimensional systems display Luttinger liquid behaviour, as opposed to the Fermi liquid behaviour characteristic of higher dimensional systems. However, conventional techniques in theoretical surface science are unable to provide a description of electronic correlations at the level required for one dimensional systems. The existing literature on such atomic wire systems is first reviewed. A discussion of physics in one spatial dimension follows, with a thorough introduction to both the Luttinger liquid and the analytical solutions of the Luttinger model. These concepts are then applied to a simplified model of an atomic wire system - two coupled chains of atoms, on just one of which electron-electron interactions are included. The chain which includes interactions thus represents the wire, while the non-interacting chain represents, albeit incompletely, the influence of the insulating substrate upon which the wire is embedded. Evidence for Luttinger liquid behaviour would be found in the excitation spectra and correlation functions of the system. A Fortran 90 code was written to implement the above, and both a description of the code and numerical results are presented. The results from excitations and correlation functions of the system indicate that, within the limitations of the model, Luttinger liquid behaviour may well survive. It is possible to calculate for larger and more complicated systems by use of the Density Matrix Renormalization Group (DMRG) algorithm, which relies on keeping only those states of the many particle system needed to describe the ground state and the low-energy excitations. The underlying theory of DMRG is discussed and followed with presentation of preliminary results based on a Hubbard model Hamiltonian.
Several recent results concerning frequency dependent and nonlinear transport of one-dimensional correlated electrons are reviewed. The frequency dependent conductance of a Luttinger liquid is discussed. For zero-range interaction the conductance is similar to that of a non-interacting ideal quantum wire, with a renormalized zero-frequency limit. For a screened Coulomb potential, the conductance as a function of the frequency shows features of the elementary excitations. They can be simulated in terms of a capacitance, an inductance and a resistance. The non-linear DC-conductance of the Luttinger liquid in presence of a tunnel barrier shows Coulomb blockade if the interaction is of finite range. The capacitance scales in the same way as for the system without the tunnel barrier. The linear DC-response of a tunnel barrier as a function of the frequency and the voltage of a monochromatic driving field shows oscillations which can be interpreted as signature of a frequency-induced depinning of a charge density wave.
The progress in micro-fabrication technologies makes it possible to address individual, tailored, mesoscopic structures with sizes on a nanometer to micrometer scale. The transport properties of such quasi zero- or one-dimensional systems are considerably influenced by the electron-electron interaction. In theoretical studies this often becomes apparent in the emergence of divergences in a perturbative treatment of the interaction. A successful approach may then be given by renormalization group (RG) methods which are based on the idea of treating energy scales successively from high to low. In the functional RG (fRG) an exact infinite hierarchy of flow equations for multi-particle Green or vertex functions is derived, that allows for systematic approximations on different levels. In numerous studies the fRG has been found to be a powerful tool for the investigation of low dimensional Fermi systems. Usually it is formulated within Matsubara formalism which applies to a system in thermal equilibrium. A central topic of this thesis is the implementation of the fRG within Keldysh formalism, providing the possibility to treat equilibrium and non-equilibrium situations on equal footing. The resulting Keldysh fRG is used in this thesis to explore the transport properties of quantum wires with several barriers and of the single impurity Anderson model. The thesis starts with an introduction to Keldysh formalism and to related concepts. Then the structure of the Green and vertex functions of Keldysh formalism is investigated. This includes studying the consequences of causality, characterizing thermal equilibrium, and formulating corresponding relations for the multi-particle functions. After that, the implementation of the fRG within Keldysh formalism is presented in detail. The flow equations for the vertex functions are derived via their diagrammatic expansion. Two especially useful flow parameters are determined: one of them cuts off the imaginary frequencies that appear as poles of the Fermi functions of the reservoirs. The second flow parameter is an artificially enhanced reservoir hybridization; on one hand it has the advantage to preserve the fluctuation dissipation theorem in equilibrium even in frequency dependent approximations; on the other hand, its use can be more cumbersome. One of the models studied in this thesis is a tight-binding chain with nearest-neighbour interaction. At weak and intermediate interactions it belongs to the class of Luttinger liquids (LLs) whose low energy properties are characterized by power laws. The transport properties of LLs have been studied experimentally for example on carbon nanotubes. However, the presence of transport barriers at the contacts make the interpretation of the experimental data difficult. A theoretical treatment with the fRG permits a rather large flexibility to model the barrier configuration. In this thesis the fRG is first used in its equilibrium Matsubara implementation in order to analyse the temperature dependence of the linear conductance in the presence of two, three or four barriers. It is shown that temperature induces an averaging over quantum phases of propagation, leading to combinations of the power law exponents of the individual barriers. An experimental set-up that allows to verify this behaviour is proposed. In a second step the Keldysh version of the fRG is applied to the problem of transport through a quantum wire at finite bias voltage. For a wire with two high contact barriers it is found that the non-equilibrium particle distribution in the wire is responsible for the appearance of a two-fold power law in the density of states. An additional weakly attached probe lead can be used to make the two different power laws visible in the conductance. The second model which is analysed is the one of the single Anderson impurity, often considered as a paradigm for the investigation of strong local electron correlations. The latter become noticeable in the appearance of the Kondo scale, an energy exponentially small in the interaction strength, that characterizes the low energy physics of the model in the regime of spin fluctuations. On the basis of this model an advanced frequency dependent approximation for the Keldysh fRG is developed in this thesis. Such an approximation can account for subleading effects of the interaction, namely the fact that two-particle interactions can generate decay rates for single-particle states. The derivation of a consistent approximation scheme is presented, that turns out to yield a good description of the model at moderate interaction strength.