RECENT PROGRESS IN THE DENSITY-MATRIX RENORMALIZATION GROUP

Progress in density matrix renormalization: What quantum information is teaching us

In the past few years, there has been an increasingly active exchange of ideas and methods between the formerly rather disjunct fields of quantum information and many-body physics. This has been due, on the one hand, to the growing sophisti- cation of methods and the increasing complexity of problems treated in quantum information theory, and, on the other, to the recognition that a number of central issues in many-body quantum systems can fruitfully be approached from the quan- tum information point of view. Nowhere has this been more evident than in the context of the family of numerical methods that go under the rubric density-matrix renormalization group. In particular, the concept of entanglement and its definition, measurement, and manipulation lies at the heart of much of quantum information theory (1). The density-matrix renormalization group (DMRG) methods use proper- ties of the entanglement of a bipartite system to build up an accurate approximation to particular many-body wave functions. The cross-fertilization between the two fields has led to improvements in the understanding of interacting quantum systems in general and the DMRG method in particular, has led to new algorithms related to and generalizing the DMRG, and has opened up the possibility of studying many new physical problems, ones of interest both for quantum information theory and for understanding the behavior of strongly correlated quantum systems (2). In this line, we discuss some relevant concepts in quantum information theory, including the relation between the DMRG and data compression and entanglement. As an application, we will use the quantum information entropy calculated with the DMRG to study quantum phase transitions, in particular in the bilinear-biquadratic spin-one chain and in the frustrated spin-1/2 Heisenberg chain.

We present exact results for the susceptibility of the interacting resonant\nlevel model in equilibrium. Detailed simulations using both the Numerical\nRenormalization Group and Density Matrix Renormalization Group were performed\nin order to compare with closed analytical expressions. By first bosonizing the\nmodel and then utilizing the integrability of the resulting boundary\nsine-Gordon model, one finds an analytic expression for the relevant energy\nscale $T_K$ with excellent agreement to the numerical results. On the other\nhand, direct application of the Bethe ansatz of the interacting resonant level\nmodel does not correctly reproduce $T_K$ - however if the bare parameters in\nthe model are renormalised, then quantities obtained via the direct Bethe\nansatz such as the occupation of the resonant level as a function of the local\nchemical potential do match the numerical results. The case of one lead is\nstudied in the most detail, with many results also extending to multiple leads,\nalthough there still remain open questions in this case.\n

The interplay between the Kondo screening of quantum impurities (by the electronic channels to which they couple) and the interimpurity RKKY interactions (mediated by the same channels) has been extensively studied. However, the effect of unidirectional channels (e.g., chiral or helical edge modes of 2D topological materials) which greatly restrict the mediated interimpurity interactions, has only more recently come under scrutiny, and it can drastically alter the physics. Here we take Wilson's numerical renormalization group (NRG), the most established numerical method for treating quantum impurity models, and extend it to systems consisting of two impurities coupled at different locations to unidirectional channel(s). This is challenging due to the incompatibility of unidirectionality with one of the main ingredients in NRG---the mapping of the channel(s) to a Wilson chain---a tight-binding chain with the impurity at one end and hopping amplitudes which decay exponentially with the distance. We bridge this gap by introducing a ``Wilson ladder'' consisting of two coupled Wilson chains, and demonstrate that this construction successfully captures the unidirectionality of the channel(s), as well as the distance between the two impurities. We use this mapping in order to study two Kondo impurities coupled to a single chiral channel, showing that all local properties and thermodynamic quantities are indifferent to the interimpurity distance, and correspond to two separate single-impurity models. Extensions to more impurities and/or helical channels are possible.

We use the formalism of tensor network states to investigate the relation between static correlation functions in the ground state of local quantum many-body Hamiltonians and the dispersion relations of the corresponding low-energy excitations. In particular, we show that the matrix product state transfer matrix (MPS-TM)—a central object in the computation of static correlation functions—provides important information about the location and magnitude of the minima of the low-energy dispersion relation(s), and we present supporting numerical data for one-dimensional lattice and continuum models as well as two-dimensional lattice models on a cylinder. We elaborate on the peculiar structure of the MPS-TM’s eigenspectrum and give several arguments for the close relation between the structure of the low-energy spectrum of the system and the form of the static correlation functions. Finally, we discuss how the MPS-TM connects to the exact quantum transfer matrix of the model at zero temperature. We present a renormalization group argument for obtaining finite bond dimension approximations of the MPS, which allows one to reinterpret variational MPS techniques (such as the density matrix renormalization group) as an application of Wilson’s numerical renormalization group along the virtual (imaginary time) dimension of the system.

With the development of computing technology, numerical exact diagonalization method plays a vital role in modern computational condensed matter physics, especially in the research area of strongly correlated electron systems: it becomes a benchmark for other numerical computational techniques, such as quantum Monte Carlo, numerical renormalization group, density matrix renormalization group, and dynamic mean field theory. In this paper, we first numerically exactly diagonalize the three-dimensional hydrogen atom with the combination of finite-difference method, and find that the numerical wave function of ground state is in good agreement with the analytical calculations. We then turn to discuss the space dimension confinement hydrogen system, two-dimensional hydrogen atom, and notice that the numerical wave function is no longer in agreement with the analytical calculation, where the ground state wave function has a numerical singularity as radius approaches to zero. Compared with the case of the three-dimensional hydrogen atom, this issue mainly comes from the nature of space dimension confinement. To resolve such an issue of numerical singularity in two-dimensional hydrogen atom, we need to construct a new discrete and normalized Bessel function as a basis to study the ground state behavior of dimension confinement system based on the framework of Lanczos-type numerical exact diagonalization. The constructed normalized Bessel basis is orthogonal and discrete, and thus becomes suitable for practical calculation. Besides, these prominent properties of such a Bessel basis greatly reduce the complexity and difficulty in practical calculation, and thus makes computing work efficient. In addition, Lanczos-type numerical exact diagonalization method can extremely speed up the process of solving the eigenvalue equation. As a result, such a high efficient calculation of our method demonstrates the consistence between numerical and analytical ground state energy value, and the corresponding wave function with enough truncated basis number. Since this kind of numerical singularity occurs in many space dimension confinement systems, our finding for constructing a new discrete Bessel basis function may be helpful in studying the quantum systems with numerical singularity behaviors in wavefunctions in future. On the other hand, it should be pointed out that the Bessel basis is incorporated into the linear augment plane wave method in the density functional theory to study the electronic band structure of the condensed material and obtain high accurate results, especially in the theoretical prediction of topological insulators and in experimental realization as well.

We study the Kondo model --a magnetic impurity coupled to a one dimensional wire via exchange coupling-- by using Wilson's numerical renormalization group (NRG) technique. By applying an approach similar to which was used to compute the two impurity problem we managed to improve the bad spatial resolution of the numerical renormalization group method. In this way we have calculated the impurity spin - conduction electron spin correlation function which is a measure of the Kondo compensation cloud whose existence has been a long standing problem in solid state physics. We also present results on the temperature dependence of the Kondo correlations.

We discuss the scale-free property of Wilson's numerical renormalization group (NRG) for the Kondo-impurity problem. The single-particle state of the effective Hamiltonian with a cutoff $\ensuremath{\Lambda}$ is described by the wave-packet basis having the scale-free property. The energy scale of the system can be controlled by the lattice translation of the wave-packet basis with no reference of rescaling of the lattice space. We also analyze the role of the Kondo interaction in the context of wave-packet basis and then discuss the scaling and renormalization of the Kondo coupling. In addition, we clarify the role of the edge state in the lowest energy scale of Wilson NRG.

Recently, the Density Matrix Renormalization Group (DMRG) has been extended to calculate the time evolution of an arbitrary state. Here, we will discuss this extension of the DMRG method, in particular, the general properties of the DMRG that are relevant to the extension, the basic issues that are involved in calculating timedependence within the DMRG, and the first attempts at formulating time-dependent DMRG (t-DMRG) algorithms. Moreoever, we describe adaptive t-DMRG methods, which tailor the reduced Hilbert space to one particular time step and which are therefore the most efficient algorithms for the majority of applications. Finally, we discuss in detail the application of the t-DMRG to a system of interacting spinless fermions which are quenched by suddenly changing the interaction strength. This system provides a very useful test bed for the method, but also raises physical issues which are illustrative of the general behavior of quenched interacting quantum systems.

The charging of a quantum box connected to a lead by a single-mode point contact is solved for arbitrary temperatures, tunneling amplitudes, and gate voltages, using a variant of Wilson's numerical renormalization group. The charge inside the box and the capacitance of the junction are calculated on equal footing for all physical regimes, including weak tunneling, near perfect transmission, and the crossover regime in between. At the charge plateaus, perturbation theory is found to break down at fairly small tunneling amplitudes. Near perfect transmission, we confirm Matveev's scenario for the smearing of the Coulomb-blockade staircase. A surprising reentrance of the Coulomb-blockade staircase is found for large tunneling amplitudes. At the degeneracy points, we obtain two-channel Kondo behavior directly from the Coulomb-blockade Hamiltonian, without the restriction to two charge configurations or the introduction of an effective cutoff.

We investigate theoretically the possibility of observing two-channel Kondo (2CK) physics in tunnel-coupled double quantum dots (TCDQDs), at both zero and finite magnetic fields; taking the two-impurity Anderson model (2AIM) as the basic TCDQD model, together with effective low-energy models arising from it by Schrieffer-Wolff transformations to second and third order in the tunnel couplings. The models are studied primarily using Wilson's numerical renormalization group. At zero-field our basic conclusion is that while 2CK physics arises in principle provided the system is sufficiently strongly-correlated, the temperature window over which it could be observed is much lower than is experimentally feasible. This finding disagrees with recent work on the problem, and we explain why. At finite field, we show that the quantum phase transition known to arise at zero-field in the two-impurity Kondo model (2IKM), with an essentially 2CK quantum critical point, persists at finite fields. This raises the prospect of access to 2CK physics by tuning a magnetic field, although preliminary investigation suggests this to be even less feasible than at zero field.

The transport coefficients of the Anderson model are calculated by extending Wilson's numerical renormalization group method to finite-temperature Green functions. Accurate results for the frequency and temperature dependence of the single-particle spectral densities and transport time tau ( omega , T) are obtained and used to extract the temperature dependence of the transport coefficients in the strong-correlation limit of the Anderson model. Results are obtained for values of the local level position ranging from the Kondo regime to the mixed valency and empty orbital regimes. The low-temperature anomalies in the resistivity, rho (T), thermopower, S(T), thermal conductivity, kappa (T), and Hall coefficient, RH(T), are discussed in terms of the behaviour of the spectral densities. At low temperature all quantities exhibit the expected Fermi liquid behaviour, rho (T)= rho 0(1-c(T/TK)2), S(T) approximately gamma T, kappa (T)/ alpha T=1+ beta (T/TK)2, RH(T)=-Rinfinity (1- delta (T/TK)2). Analytic results based on Fermi liquid theory are derived here for the first time for beta and the numerical results are shown to be consistent with this coefficient. The range of temperatures over which universal behaviour extends is also discussed. Scattering of conduction electrons in higher-angular-momentum, l>0, channels is also considered and an expression is derived for the corresponding transport time and used to discuss the influence of the interference terms between the resonant l=0 and non-resonant l=1 channels on the transport properties. The presence of non-resonant scattering is shown to be particularly important for the thermopower at half filling, where the sign of the thermopower can depend sensitively on the non-resonant phase shift. Finally the relation of the results to experiment is discussed.

The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamic and thermodynamic properties. Its field of applicability has now extended beyond Condensed Matter, and it is now successfully used in Quantum Chemistry, Statistical Mechanics, Quantum Information Theory, Nuclear and High Energy Physics as well. In this article, we briefly review the main aspects of the method and present some of the most relevant applications so as to give an overview on the scope and possibilities of DMRG. We focus on the most important extensions of the method such as the calculation of dynamical properties, the application to classical systems, finite temperature simulations, phonons and disorder, field theory, time-dependent properties and the ab initio calculation of electronic states in molecules. The recent quantum information interpretation, the development of highly accurate time-dependent algorithms and the possibility of using the DMRG as the impurity-solver of the Dynamical Mean Field Method (DMFT) give new insights into its present and potential uses. We review the numerous very recent applications of these techniques where the DMRG has shown to be one of the most reliable and versatile methods in modern computational physics.

This article presents an efficient and parallelized implementation of the density matrix renormalization group (DMRG) algorithm for quantum chemistry calculations. The DMRG method as a large-scale multireference electronic structure model is by nature particularly efficient for one-dimensionally correlated systems, while the present development is oriented toward applications for polynuclear transition metal compounds, in which the macroscopic one-dimensional structure of electron correlation is absent. A straightforward extension of the DMRG algorithm is proposed with further improvements and aggressive optimizations to allow its application with large multireference active space, which is often demanded for metal compound calculations. Special efficiency is achieved by making better use of sparsity and symmetry in the operator and wave function representations. By accomplishing computationally intensive DMRG calculations, the authors have found that a large number of renormalized basis states are required to represent high entanglement of the electron correlation for metal compound applications, and it is crucial to adopt auxiliary perturbative correction to the projected density matrix during the DMRG sweep optimization in order to attain proper convergence to the solution. Potential energy curve calculations for the Cr(2) molecule near the known equilibrium precisely predicted the full configuration interaction energies with a correlation space of 24 electrons in 30 orbitals [denoted by (24e,30o)]. The energies are demonstrated to be accurate to 0.6mE(h) (the error from the extrapolated best value) when as many as 10,000 renormalized basis states are employed for the left and right DMRG block representations. The relative energy curves for [Cu(2)O(2)](2+) along the isomerization coordinate were obtained from DMRG and other correlated calculations, for which a fairly large orbital space (32e,62o) is modeled as a full correlation space. The DMRG prediction nearly overlaps with the energy curve from the coupled cluster with singles, doubles, and perturbative triple [CCSD(T)] calculations, while the multireference complete active space self-consistent field (CASSCF) calculations with the small reference configuration (8e,8o) are found to overestimate the biradical character of the electronic state of [Cu(2)O(2)](2+) according to the one-electron density matrix analysis.

In the first part of this thesis we study the Aubry-Andre model for interacting fermions. We numerically describe its phase diagram at half filling, performing both DMRG and QMC simulations. We show the existence of a localized phase and other three regimes: luttinger liquid, charge density wave and productstate. We study the properties of the excited states of the Hamiltonian, looking for a many-body mobility edge in the spectrum, i.e. an energy threshold that separates localized from ergodic states. Analyzing many indicators we prove its existence. Finally we propose a quench-spectroscopy method for detecting the mobility edge dynamically. In the second part we study the expansion dynamics of two bosons in a one-dimensional lattice as ruled by the Bose-Hubbard model Hamiltonian, both in the attractive and repulsive regime. Using the Bethe Ansatz we identify the bound states effects and how the two-particles state evolves in time. We show that, independently from the initial state, there exists a strong relation between the expansion velocity and the presence of bound states in the spectrum. Moreover, we discuss the role of the lattice in the system expansion. In the third part we study the time evolution of the entanglement entropy in the Ising model, when it is dynamically driven across a quantum phase transition with different velocities. We computed the time-evolution of the half chain entanglement entropy and we found that, depending on the velocity at which the critical point is reached, it displays different regimes: an adiabatic one when the system evolves according to the instantaneous ground state; a a sudden quench regime when the system remains frozen to its initial state; and an intermediate one, where the entropy starts growing linearly but then displays oscillations. Moreover, we discuss the Kibble-Zurek mechanism for the transition between the paramagnetic and the ordered phase.