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K. Hallberg

Publications and source records attributed to K. Hallberg.

At least 19 recordsLinked to original sources

Phase transitions through excited-state level crossings and topological indicators: the case of the XXZ chain with staggered Ising interaction

We combine two ways of determining the phase diagram of the spin-$1/2$ XXZ chain with a staggered Ising interaction and uniform transverse exchange, based on exact diagonalization. The model realizes a competition between N\'eel order and bond-dimerized phases generated by the alternating Ising interaction. The simplest approach to determine the phase boundaries is to use topological indicators based on generalized position operators (GPOs). We show that in general, the bosonized and numerical results for the topological indicators agree. The second is the method of crossings of excited energy levels (MCEL), which is justified by conformal field theory. Despite the partial loss of translational symmetry induced by the alternating Ising interaction, we show that, with the aid of the GPO to identify the relevant level crossings, the MCEL provides an accurate determination of the phase boundary between the N\'eel and dimerized phases. While the jumps of a topological indicator based on a GPO provide a qualitatively correct phase diagram, its accuracy is affected when the gap is very small (or the correlation length very large) at one side of the transition, as we show using field-theoretical arguments. The combination of both methods provides a more efficient way of calculating phase diagrams for correlated one-dimensional models than other widely used conventional approaches.

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Phase diagram and topology of the XXZ chain with alternating bonds and staggered magnetic field

The XXZ spin-half chain has Heisenberg exchange interactions $J_z$ ($J_\perp$) in the $z$ ($x,y$) direction. The model has a transition from the spin-fluid phase for $-J_\perp < J_z < J_\perp$ to the N\'{e}el phase for $J_z > J_\perp >0$. When bond alternation $\delta$ is included, the N\'{e}el phase transitions to the dimer phase for a finite value of $\delta$. We determine the phase diagram using simple topological indicators related to the polarization of both spins. When a staggered magnetic field $B$ is included, a contour plot of these indicators as a function of $\delta$ and $B$ determine the amount of topological quantized spin pumping around closed circuits in the $(\delta,B)$ plane.

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Unconventional correlated metallic behavior due to interorbital Coulomb interaction

We study the non-degenerate one dimensional two-orbital Hubbard model with interorbital Coulomb interaction. By means of the density-matrix renormalization group technique, we calculate the local single-particle density of states and the optical conductivity at zero temperature. We find that a finite interorbital Coulomb repulsion $V$ generates a new class of states within the Mott-Hubbard band which has a large weight of holon-doublon pairs, which we hence call the holon-doublon band (HDB). When $V$ is sufficiently large, the HDB specifies the gapless low-energy excitations, and the system becomes an unconventional correlated metal. Optical conductivity results resolve different metallic behaviors for zero and finite interaction $V$. Compared to the case without interorbital interaction, the conductivity is strongly reduced in the correlated holon-doublon metal for finite $V$. In addition, the absorption spectrum is dominated by the HDB, which is clearly distinguishable from the Mott-Hubbard band.

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Coexistence of insulating phases in confined fermionic chains with a Wannier-Stark potential

We study fermions on a finite chain, interacting repulsively when residing on the same and on nearest-neighbor sites, and subjected to a Wannier-Stark linearly-varying potential. Using the density matrix renormalization-group numerical technique to solve this generalized extended Hubbard model, the ground state exhibits a staircase of (quasi) plateaus in the average local site density along the chain, decreasing from being doubly-filled to empty as the potential increases. These `plateaus' represent locked-in commensurate phases of charge density waves together with band and Mott insulators. These phases are separated by incompressible regions with incommensurate fillings. It is suggested that experimental variations of the slope of the potential and of the range of the repulsive interactions will produce such a coexistence of phases which have been individually expected theoretically and observed experimentally for uniform systems.

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Determination of superexchange interactions for the CuO$_2$ chains in LiCu$_2$O$_2$

Starting from \textit{ab-initio} calculations, we derive a five-band Hubbard model to describe the CuO$_2$ chains of LiCu$_2$O$_2$. This model is further simplified to a low-energy effective Heisenberg model with nearest-neighbor (NN) $J_1$, and next-nearest-neighbor (NNN) $J_2$ interactions, combining perturbation theory, exact diagonalization calculations and Density Matrix Renormalization Group results. For realistic parameters we find the corresponding values of these interactions. The obtained effective model is consistent with a spiral-magnetic ground state as experimentally observed. Using symmetry arguments, the spiral state is a sufficient condition for the ferroelectricity observed in the system.

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In-gap band in the one-dimensional two-orbital Kanamori-Hubbard model with inter-orbital Coulomb interaction

We study the electronic spectral properties at zero temperature of the one-dimensional (1D) version of the degenerate two-orbital Kanamori Hubbard model (KHM), one of the well established frameworks to study transition metal compounds, using state-of-the-art numerical techniques based on the Density Matrix Renormalization Group. While the system is Mott insulating for the half-filled case, as expected for an interacting 1D system, we find interesting and rich structures in the single-particle density of states (DOS) for the hole-doped system. In particular, we find the existence of in-gap states which are pulled down to lower energies from the upper Hubbard band (UHB) with increasing the inter-orbital Coulomb interaction $V$. We analyze the composition of the DOS by projecting it onto different local excitations and we observe that for large dopings these in-gap excitations are formed mainly by inter-orbital holon-doublon (HD) states and their energies follow approximately the HD states in the atomic limit. We observe that the Hund interaction $J$ increases the width of the in-gap band, as expected from the two-particle fluctuations in the Hamiltonian. The observation of a finite density of states within the gap between the Hubbard bands for this extended 1D model indicates that these systems present a rich excitation spectra which could help us understand the microscopic physics behind multi-orbital compounds.

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Novel subbands in the doped two-orbital Kanamori-Hubbard model

We calculate and resolve with unprecedented detail the local density of states (DOS) and momentum-dependent spectral functions at zero temperature of one of the key models for strongly correlated electron materials, the degenerate two-orbital Kanamori-Hubbard model, by means of a highly optimized Dynamical Mean Field Theory which uses the Density Matrix Renormalization Group as the impurity solver. When the system is hole doped, and in the presence of a finite interorbital Coulomb interaction we find the emergence of a novel holon-doublon in-gap subband which is split by the Hund's coupling. We also observe new interesting features in the DOS like the splitting of the lower Hubbard band into a coherent narrowly dispersing peak around the Fermi energy, and another subband which evolves with the chemical potential. We characterize the main transitions giving rise to each subband by calculating the response functions of specific projected operators and comparing with the energies in the atomic limit, obtaining excellent agreement. The detailed results for the spectral functions found in this work pave the way to study with great precision the microscopic quantum behavior in correlated materials.

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Metal-insulator transition in the hybridized two-orbital Hubbard model revisited

In this work we study the two-orbital Hubbard model on a square lattice in the presence of hybridization between nearest-neighbor orbitals and a crystal-field splitting. We use a highly reliable numerical technique based on the density matrix renormalization group to solve the dynamical mean field theory self-consistent impurity problem. We find that the orbital mixing always leads to a finite local density states at the Fermi energy in both orbitals when at least one band is metallic. When one band is doped, and the chemical potential lies between the Hubbard bands in the other band, the coherent quasiparticle peak in this orbital has an exponential behavior with the Hubbard interaction $U$.

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Solving the multi-site and multi-orbital Dynamical Mean Field Theory using Density Matrix Renormalization

We implement an efficient numerical method to calculate response functions of complex impurities based on the Density Matrix Renormalization Group (DMRG) and use it as the impurity-solver of the Dynamical Mean Field Theory (DMFT). This method uses the correction vector to obtain precise Green's functions on the real frequency axis at zero temperature. By using a self-consistent bath configuration with very low entanglement, we take full advantage of the DMRG to calculate dynamical response functions paving the way to treat large effective impurities such as those corresponding to multi-orbital interacting models and multi-site or multi-momenta clusters. This method leads to reliable calculations of non-local self energies at arbitrary dopings and interactions and at any energy scale.

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Emergent low-energy bound states in the two-orbital Hubbard model

A repulsive Coulomb interaction between electrons in different orbitals in correlated materials can give rise to bound quasiparticle states. We study the non-hybridized two-orbital Hubbard model with intra (inter)-orbital interaction $U$ ($U_{12}$) and different band widths using an improved dynamical mean field theory numerical technique which leads to reliable spectra on the real energy axis directly at zero temperature. We find that a finite density of states at the Fermi energy in one band is correlated with the emergence of well defined quasiparticle states at excited energies $Δ=U-U_{12}$ in the other band. These excitations are inter-band holon-doublon bound states. At the symmetric point $U=U_{12}$, the quasiparticle peaks are located at the Fermi energy, leading to a simultaneous and continuous Mott transition settling a long-standing controversy.

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State-of-the-art techniques for calculating spectral functions in models for correlated materials

The dynamical mean field theory (DMFT) has become a standard technique for the study of strongly correlated models and materials overcoming some of the limitations of density functional approaches based on local approximations. An important step in this method involves the calculation of response functions of a multiorbital impurity problem which is related to the original model. Recently there has been considerable progress in the development of techniques based on the density matrix renormalization group (DMRG) and related matrix product states (MPS) implying a substantial improvement to previous methods. In this article we review some of the standard algorithms and compare them to the newly developed techniques, showing examples for the particular case of the half-filled two-band Hubbard model.

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Quantum phase transition between one-channel and two-channel Kondo polarons

For a mobile spin-1/2 impurity, coupled antiferromagnetically to a one-dimensional gas of fermions, perturbative ideas have been used to argue in favor of two-channel Kondo behavior of the impurity spin. Here we combine general considerations and extensive numerical simulations to show that the problem displays a novel quantum phase transition between two-channel and one-channel Kondo screening upon increasing the Kondo coupling. We construct a ground-state phase diagram and discuss the various non-trivial crossovers as well as possible experimental realizations.

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Interplay between quantum interference and Kondo effects in nonequilibrium transport through nanoscopic systems

We calculate the finite temperature and non-equilibrium electric current through systems described generically at low energy by a singlet and \emph{two} spin doublets for $N$ and $N \pm 1$ electrons respectively, coupled asymmetrically to two conducting leads, which allows for destructive interference in the conductance. The model is suitable for studying transport in a great variety of systems such us aromatic molecules, different geometries of quantum dots and rings with applied magnetic flux. As a consequence of the interplay between interference and Kondo effect, we find changes by several orders of magnitude in the values of the conductance and its temperature dependence as the doublet level splitting is changed by some external parameter. The differential conductance at finite bias is negative for some parameters.

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Improved parallelization techniques for the density matrix renormalization group

A distributed-memory parallelization strategy for the density matrix renormalization group is proposed for cases where correlation functions are required. This new strategy has substantial improvements with respect to previous works. A scalability analysis shows an overall serial fraction of 9.4% and an efficiency of around 60% considering up to eight nodes. Sources of possible parallel slowdown are pointed out and solutions to circumvent these issues are brought forward in order to achieve a better performance.

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Quantum interference in coherent molecular conductance

Coherent electronic transport through individual molecules is crucially sensitive to quantum interference. Using exact diagonalization techniques, we investigate the zero-bias and zero-temperature conductance through $π$-conjugated annulene molecules (modeled by the Pariser-Parr-Pople and Hubbard Hamiltonians) weakly coupled to two leads. We analyze the conductance for different source-drain configurations, finding an important reduction for certain transmission channels and for particular geometries as a consequence of destructive quantum interference between states with definite momenta. When translational symmetry is broken by an external perturbation we find an abrupt increase of the conductance through those channels. Previous studies concentrated on the effect at the Fermi energy, where this effect is very small. By analysing the effect of symmetry breaking on the main transmission channels we find a much larger response thus leading to the possibility of a larger switching of the conductance through single molecules.

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Universal scaling in nonequilibrium transport through an Anderson impurity

Using non-equilibrium renormalized perturbation theory, we calculate the conductance G as a function of temperature T and bias voltage V for an Anderson model, suitable for describing transport properties through a quantum dot. For renormalized parameters that correspond to the extreme Kondo limit, we do not find a simple scaling formula beyond a quadratic dependence in T and V. However, if valence fluctuations are allowed, we find agreement with recent experiments.

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Conductance through strongly interacting rings in a magnetic field

We study the conductance through finite Aharonov-Bohm rings of interacting electrons weakly coupled to non-interacting leads at two arbitrary sites. This model can describe an array of quantum dots with a large charging energy compared to the interdot overlap. As a consequence of the spin-charge separation, which occurs in these highly correlated systems, the transmittance is shown to present pronounced dips for particular values of the magnetic flux piercing the ring. We analyze this effect by numerical and analytical means and show that the zero-temperature equilibrium conductance in fact presents these striking features which could be observed experimentally.

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Features of spin-charge separation in the equilibrium conductance through finite rings

We calculate the conductance through rings with few sites $L$ described by the $t-J$ model, threaded by a magnetic flux $Φ$ and weakly coupled to conducting leads at two arbitrary sites. The model can describe a circular array of quantum dots with large charging energy $U$ in comparison with the nearest-neighbor hopping $t$. We determine analytically the particular values of $Φ$ for which a depression of the transmittance is expected as a consequence of spin-charge separation. We show numerically that the equilibrium conductance at zero temperature is depressed at those particular values of $Φ$ for most systems, in particular at half filling, which might be easier to realize experimentally.

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