We present a novel numerical method for the evaluation of dynamical response functions at finite temperatures in one-dimensional strongly correlated systems. The approach is based on the density-matrix renormalization group method, combined with the finite-temperature Lanczos diagonalization. The feasibility of the method is tested on the example of dynamical spin correlations in the anisotropic Heisenberg chain, in particular it yields nontrivial results for the critical behavior in the isotropic case.
A kind of least action principle is introduced for the discrete time evolution of one-dimensional quantum lattice models. Based on this principle, we obtain an optimal condition for the matrix product states on succeeding time slices generated by the real-time density matrix renormalization group method. This optimization can also be applied to classical simulations of quantum circuits. We discuss the time reversal symmetry in the fully optimized MPS.
We propose a new approach to implement the density matrix renormalization group (DMRG) in two dimensions. With this approach the initial blocks of a L by L lattice are built up directly from the matrix elements of a (L-1) by L-1) lattice and the topological characteristics of two dimensional lattices is preserved in the iteration of DMRG. By applying it to the spin-1/2 Heisenberg model on both square and triangle lattices, we find that this approach is significantly more efficient and accurate than other two-dimensional DMRG methods currently in use.
Path integral techniques for the density matrix of a one-dimensional statistical system near a boundary previously employed in black-hole physics are applied to providing a new interpretation of the density matrix renormalization group: its efficacy is due to the concentration of quantum states near the boundary.
In this paper we give an introduction to the numerical density matrix renormalization group (DMRG) algorithm, from the perspective of the more general matrix product state (MPS) formulation. We cover in detail the differences between the original DMRG formulation and the MPS approach, demonstrating the additional flexibility that arises from constructing both the wavefunction and the Hamiltonian in MPS form. We also show how to make use of global symmetries, for both the Abelian and non-Abelian cases.
We present an overview of the Density Matrix Renormalization Group and its connections to Quantum Groups, Matrix Products and Conformal Field Theory. We emphasize some common formal structures in all these theories. We also propose two-dimensional extensions of the variational matrix product ansatzs.
We propose an analytic response theory for the density matrix renormalization group whereby response properties correspond to analytic derivatives of density matrix renormalization group observables with respect to the applied perturbations. Both static and frequency-dependent response theories are formulated and implemented. We evaluate our pilot implementation by calculating static and frequency dependent polarizabilities of short oligo-di-acetylenes. The analytic response theory is competitive with dynamical density matrix renormalization group methods and yields significantly improved accu…
The truncation or compression of the spectrum of Schmidt values is inherent to the matrix product state (MPS) approximation of one-dimensional quantum ground states. We provide a renormalization group picture by interpreting this compression as an application of Wilson's numerical renormalization group along the imaginary time direction appearing in the path integral representation of the state. The location of the physical index is considered as an impurity in the transfer matrix and static MPS correlation functions are reinterpreted as dynamical impurity correlations. Coarse-graining the tra…
The generalization of Density Matrix Renormalization Group (DMRG) approach as implemented in quantum chemistry, to the case of non-orthogonal orbitals is carefully analyzed. This generalization is attractive from the physical point of view since it allows a better localization of the orbitals. The possible implementation difficulties and drawbacks are estimated. General formulae for hamiltonian matrix elements useful in DMRG calculations are given.
The purpose of this paper is (i) to present a generic and fully functional implementation of the density-matrix renormalization group (DMRG) algorithm, and (ii) to describe how to write additional strongly-correlated electron models and geometries by using templated classes. Besides considering general models and geometries, the code implements Hamiltonian symmetries in a generic way and parallelization over symmetry-related matrix blocks.
We introduce a Lagrangian formulation of the Density Matrix Renormalization Group (DMRG). We present Lagrangians which when minimised yield the optimal DMRG wavefunction in a variational sense, both within the general matrix product ansatz, as well as within the canonical form of the matrix product that is constructed within the DMRG sweep algorithm. Some of the results obtained are similar to elementary expressions in Hartree-Fock theory, and we draw attention to such analogies. The Lagrangians introduced here will be useful in developing theories of analytic response and derivatives in the D…
Several density-matrix renormalization group methods have been proposed to compute the momentum- and frequency-resolved dynamical correlation functions of low-dimensional strongly correlated systems. The most relevant approaches are discussed in this contribution. Their applications in various studies of quasi-one-dimensional strongly correlated systems (spin chains, itinerant electron systems, electron-phonon systems) are reviewed.
We describe here the extension of the density matrix renormalization group algorithm to the case where Hamiltonian has a non-Abelian global symmetry group. The block states transform as irreducible representations of the non-Abelian group. Since the representations are multi-dimensional, a single block state in the new representation corresponds to multiple states of the original density matrix renormalization group basis. We demonstrate the usefulness of the construction via the one-dimensional Hubbard model as the symmetry group is enlarged from $U(1) \times U(1)$, up to $SU(2) \times SU(2)$…
Wilson's numerical renormalization group (NRG) method for solving quantum impurity models yields a set of energy eigenstates that have the form of matrix product states (MPS). White's density matrix renormalization group (DMRG) for treating quantum lattice problems can likewise be reformulated in terms of MPS. Thus, the latter constitute a common algebraic structure for both approaches. We exploit this fact to compare the NRG approach for the single-impurity Anderson model to a variational matrix product state approach (VMPS), equivalent to single-site DMRG. For the latter, we use an ``unfolde…
We develop a correction to the density matrix used in density matrix renormalization group calculations to take into account the incompleteness of the environment block. The correction allows successful calculations using only a single site in the center of the system, rather than the standard two sites, improving typical computation times by a factor of two to four. In addition, in many cases where ordinary DMRG can get stuck in metastable configurations, the correction eliminates the sticking. We test the new method on the Heisenberg S=1 chain.
We extended the Density Matrix Renormalization Group method to study the real time dynamics of interacting one dimensional spinless Fermi systems by applying the full time evolution operator to an initial state. As an example we describe the propagation of a density excitation in an interacting clean system and the transport through an interacting nano structure.
We propose a density matrix renormalization group approach to tackle a two-state system coupled to a bosonic bath with continuous spectrum. In this approach, the optimized phonon scheme is applied to several hundred phonon modes which are divided linearly among the spectrum. Although DMRG cannot resolve very small energy scales, the delocalized-localized transition points of the two-state system are extracted by the extrapolation of the flow diagram results. The phase diagram is compared with the numerical renormalization group results and shows good agreement in both Ohmic and sub-Ohmic cases…
We show that the N-patch functional renormalization group (pFRG), a theoretical method commonly applied for correlated electron systems, is unable to implement consistently the matrix element interference arising from strong momentum dependence in the Bloch state contents or the interaction vertices. We show that such a deficit could lead to results incompatible with checkable limits of weak and strong coupling. We propose that the pFRG could be improved by a better account of momentum conservation.
By using a different quantum-to-classical mapping from the Trotter-Suzuki decomposition, we identify the entanglement structure of the maximal eigenvectors for the associated quantum transfer matrix. This observation provides a deeper insight into the problem of linear growth of the entanglement entropy in time evolution using conventional methods. Based on this observation, we propose a general method for arbitrary temperatures using the biorthonormal transfer-matrix renormalization group. Our method exhibits a competitive accuracy with a much cheaper computational cost in comparison with two…
We propose a density matrix renormalization group (DMRG) technique at finite temperatures. As is the case of the ground state DMRG, we use a single-target state that is calculated by making use of a regulated polynomial expansion. Both static and dynamical quantities are obtained after a random-sampling and averaging procedure. We apply this technique to the one-dimensional Hubbard model at half filling and find that this gives excellent results at low temperatures.
We apply a generalization of the time-dependent DMRG to study finite temperature properties of several quantum spin chains, including the frustrated $J_1-J_2$ model. We discuss several practical issues with the method, including use of quantum numbers and finite size effects. We compare with transfer-matrix DMRG, finding that both methods produce excellent results.
It is shown that White's density matrix renormalization group technique can be adapted to obtain thermodynamic quantities. As an illustration, the magnetic susceptibility of Heisenberg S=1/2 and S=3/2 spin chains are computed. A careful finite size analysis is made to determine the range of temperatures where the results are reliable. For the S=1/2 chain, the comparison with the exact Bethe ansatz curve shows an agreement within 1% down to T=0.05J.
In the Density Matrix Renormalization Group (DMRG), multiple states must be included in the density matrix when properties beyond ground state are needed, including temperature dependence, time evolution, and frequency-resolved response functions. How to include these states in the density matrix has been shown in the past. But it is advantageous to replace the density matrix by a singular value decomposition (SVD) instead, because of improved performance, and because it enables multiple targeting in the matrix product state description of the DMRG. This paper shows how to target multiple stat…
We parallelize density-matrix renormalization group to directly extend it to 2-dimensional ($n$-leg) quantum lattice models. The parallelization is made mainly on the exact diagonalization for the superblock Hamiltonian since the part requires an enormous memory space as the leg number $n$ increases. The superblock Hamiltonian is divided into three parts, and the correspondent superblock vector is transformed into a matrix, whose elements are uniformly distributed into processors. The parallel efficiency shows a high rate as the number of the states kept $m$ increases, and the eigenvalue conve…
The density matrix renormalization group (DMRG) is a celebrated tensor network algorithm, which computes the ground states of one-dimensional quantum many-body systems very efficiently. Here we propose an improved formulation of continuous tensor network algorithms, which we name a matrix product renormalization group (MPRG). MPRG is a universal quantum many-body solver, which potentially works at both zero and finite temperatures, in two and higher dimensions, and is even applicable to open quantum systems. Furthermore, MPRG does not rely on any variational principles and thus supports any ki…
This article reviews recent developments in the theoretical understanding and the numerical implementation of variational renormalization group methods using matrix product states and projected entangled pair states.
We describe how density-matrix renormalization group (DMRG) can be used to solve the full-CI problem in quantum chemistry. As an illustration of the potential of this method, we apply it to a paramagnetic molecule. In particular, we show the effect of various basis set, the scaling as the fourth power of the size of the problem, and compare the DMRG with other methods.
I revisit the infinite-size variant of the Density Matrix Renormalization Group (iDMRG) algorithm for obtaining a fixed-point translationally invariant matrix product wavefunction in the context of one-dimensional quantum systems. A crucial ingredient of this algorithm is an efficient transformation for obtaining the matrix elements of the wavefunction as the lattice size is increased, and I introduce here a versatile transformation that is demonstrated to be much more effective than previous versions. The resulting algorithm has a surprisingly close relationship to Vidal's Time Evolving Block…
Properties of the zigzag spin chains with various nearest-neighbor and next-nearest-neighbor interactions are studied by making use of the transfer-matrix renormalization group method. Thermodynamic quantities of the systems (temperature dependence of the susceptibility and the specific heat), as well as the field dependence of the magnetization are analyzed numerically with a high accuracy in the thermodynamic limit. The results have been compared with the recent experimental data on Rb$_2$Cu$_{2}$Mo$_{3}$O$_{12}$.
We study the spectral function of the 2D Hubbard model using cluster perturbation theory, and the density matrix renormalization group as a cluster solver. We reconstruct the two-dimensional dispersion at, and away from half-filling using 2xL ladders, with L up to 80 sites, yielding results with unprecedented resolution in excellent agreement with quantum Monte Carlo. The main features of the spectrum can be described with a mean-field dispersion, while kinks and pseudogap traced back to scattering between spin and charge degrees of freedom.
Current widely-used approaches to calculate spectral functions using the density-matrix renormalization group in frequency space either necessarily include an artificial broadening (correction-vector method) or have limited resolution (time-domain density-matrix renormalization group with Fourier transform method). Here we propose an adaptive Lanczos-vector method to calculate the coefficients of a continued fraction expansion of the spectral function iteratively. We show that one can obtain a very accurate representation of the spectral function very efficiently, and that one can also directl…
We report a two-step density-matrix renormalization-group computation of the equal-time single-particle Green's function, the density-density correlations, and the low-frequency spectral weight function of a spinless fermion model in an anisotropic two-dimensional lattice at half-filling. We find that at weak couplings the density-density correlations have the universal decay of a Fermi liquid; the spectral weight function displays a sharp quasi-particle peak. But in the vicinity of a quantum critical point, these correlations strongly deviate from a Fermi liquid prediction and a pseudogap ope…
Systems of Y-junctions are interesting both from a fundamental viewpoint and because of their potential use in nanoscale devices. These systems can be studied numerically with the density matrix renormalization group(DMRG), but existing algorithms are inefficient. Here, we introduce a much more efficient DMRG algorithm for Y-junction systems. As an example of the use of this method, we study $S=1/2$ bound states in Heisenberg S=1 junctions with two geometries, one where the junction consists of a single site, and the other where it consists of a triangle of three sites.
Based on the contractor renormalization group (CORE) method and the density matrix renormalization group (DMRG) method, a new computational scheme, which is called the block density matrix renormalization group with effective interactions (BDMRG-EI), is proposed to deal with the numerical computation of quantum correlated systems. Different from the convential CORE method in the ways of calculating the blocks and the fragments, where the DMRG method instead of the exact diagonalization is employed in BDMRG-EI, DMRG-EI makes the calculations of larger blocks and fragments applicable. Integratin…
We study the application of the density matrix renormalization group (DMRG) to systems with one-dimensional acoustic phonons. We show how the use of a local oscillator basis circumvents the difficulties with the long-range interactions generated in real space using the normal phonon basis. When applied to a harmonic atomic chain, we find excellent agreement with the exact solution even when using a modest number of oscillator and block states (a few times ten). We discuss the use of this algorithm in more complex cases and point out its value when other techniques are deficient.
We adapt the block-Lanczos density-matrix renormalization-group technique to study the spin transport in a spin chain coupled to two non-interacting fermionic leads. As an example, we consider leads described by two-dimensional tight-binding models on a square lattice. Although the simulations are carried out using a chain representation of the leads, observables in the original two-dimensional lattice can be calculated by reversing the block-Lanczos transformation. This is demonstrated for leads with Rashba spin-orbit coupling.
Applying newly developed dynamical density matrix renormalization group techniques at zero and finite temperatures to a Hubbard-Holstein model at half-filling, we examine the optical conductivity of a typical one-dimensional Mott insulator Sr_2CuO_3. We find a set of parameters in the Hubbard-Holstein model, which can describe optical conductivity for both Mott-gap excitation in the high-energy region and phonon-assisted spin excitation in the low-energy region. We also find that electron-phonon interaction gives additional broadening in the temperature dependence of the Mott-gap excitation.
The ground-state and low-energy excitations of quantum Hall systems are studied by the density matrix renormalization group (DMRG) method. From the ground-state pair correlation functions and low-energy excitions, the ground-state phase diagram is determined, which consists of incompressible liquid states, Fermi liquid type compressible liquid states, and many kinds of CDW states called stripe, bubble and Wigner crystal. The spin transition and the domain formation are studied at v=2/3. The evolution from composite fermion liquid state to an excitonic state in bilayer systems is investigated a…
We introduce the density matrix renormalization group (DMRG) method as an efficient computational tool for one-exciton approximations with off-diagonal disorder. This method allows us to reduce the computational effort by targetting only a few low-lying eigenstates at each statistical sampling, in contrast to the exact diagonalization methods that compute the whole spectrum. As an application of the method, we study excitons in two families of branched molecules called dendrimers using a recently introduced simple model. We compute the absortion peaks for these dendrimers varying their generat…
The numerical renormalization group (NRG) is rephrased as a variational method with the cost function given by the sum of all the energies of the effective low-energy Hamiltonian. This allows to systematically improve the spectrum obtained by NRG through sweeping. The ensuing algorithm has a lot of similarities to the density matrix renormalization group (DMRG) when targeting many states, and this synergy of NRG and DMRG combines the best of both worlds and extends their applicability. We illustrate this approach with simulations of a quantum spin chain and a single impurity Anderson model (SI…
We describe an extension to the density matrix renormalization group method incorporating real time evolution into the algorithm. Its application to transport problems in systems out of equilibrium and frequency dependent correlation functions is discussed and illustrated in several examples. We simulate a scattering process in a spin chain which generates a spatially non-local entangled wavefunction.
We study Kitaev model in one-dimension with open boundary condition by using exact analytic methods for non-interacting system at zero chemical potential as well as in the symmetric case of Δ = t, and by using density-matrix-renormalizationgroup method for interacting system with nearest neighbor repulsion interaction. We suggest and examine an edge correlation function of Majorana fermions to characterize the long range order in the topological superconducting states and study the phase diagram of the interating Kitaev chain.
Shared-memory parallelization (SMP) strategies for density matrix renormalization group (DMRG) algorithms enable the treatment of complex systems in solid state physics. We present two different approaches by which parallelization of the standard DMRG algorithm can be accomplished in an efficient way. The methods are illustrated with DMRG calculations of the two-dimensional Hubbard model and the one-dimensional Holstein-Hubbard model on contemporary SMP architectures. The parallelized code shows good scalability up to at least eight processors and allows us to solve problems which exceed the c…
Renormalization of non-magnetic and magnetic impurities due to electron double occupancy prohibition is derived analytically by an improved Gutzwiller approximation. Non-magnetic impurities are effectively weakened by the same renormalization factor as that for the hopping amplitude, whereas magnetic impurities are strengthened by the square root of the spin-exchange renormalization factor, in contrast to results by the conventional Gutzwiller approximation. We demonstrate it by showing that transition matrix elements of number operators between assumed excited states and between an assumed gr…
In previous work we have shown that the Density Matrix Renormalization Group (DMRG) enables near-exact calculations in active spaces much larger than are possible with traditional Complete Active Space algorithms. Here, we implement orbital optimisation with the Density Matrix Renormalization Group to further allow the self-consistent improvement of the active orbitals, as is done in the Complete Active Space Self-Consistent Field (CASSCF) method. We use our resulting DMRGCASSCF method to study the low-lying excited states of the all-trans polyenes up to C24H26 as well as β-carotene, correlati…
We demonstrate how to parallelize the density matrix renormalization group (DMRG) algorithm in real space through a straightforward modification of serial DMRG. This makes it possible to apply at least an order of magnitude more computational power to challenging simulations, greatly accelerating investigations of two-dimensional systems and large parameter spaces. We discuss details of the algorithm and present benchmark results including a study of valence-bond-solid order within the square-lattice Q2 model and Neel order within the triangular lattice Heisenberg model. The parallel DMRG algo…
In this paper, we propose a modified Density Matrix Renormalization Group (DMRG) algorithm to preferentially select minimum entropy states (minimally entangled states) in finite systems with asymptotic ground state degeneracy. The algorithm adds a "quench" process to the conventional DMRG method, which mimics the decoherence of physical systems, and collapses non-locally entangled states such as Schrödinger cats. We show that the method works for representative models with ground state degeneracy arising from either topological order or spontaneous discrete symmetry breaking. In the minimal en…
A new type of external fields violating the particle number preservation is studied in one-dimensional strongly correlated systems by the Density Matrix Renormalization Group method. Due to the U(1) symmetry breaking, the ground state has fluctuation of the total particle number, which implies injection of electrons and holes from out of the chain. This charge fluctuation can be relevant even at half-filling because the particle-hole symmetry is preserved with the finite effective field. In addition, we discuss a quantum phase transition obtained by considering the symmetry-breaking fields as …
We extend the active space decomposition method, recently developed by us, to more than two active sites using the density matrix renormalization group algorithm. The fragment wave functions are described by complete or restricted active-space wave functions. Numerical results are shown on a benzene pentamer and a perylene diimide trimer. It is found that the truncation errors in our method decrease almost exponentially with respect to the number of renormalization states M, allowing for numerically exact calculations (to a few microhartrees or less) with M = 128 in both cases. This rapid conv…
A new numerical method for the solution of the Dynamical Mean Field Theory's self-consistent equations is introduced. The method uses the Density Matrix Renormalization Group technique to solve the associated impurity problem. The new algorithm makes no a priori approximations and is only limited by the number of sites that can be considered. We obtain accurate estimates of the critical values of the metal-insulator transitions and provide evidence of substructure in the Hubbard bands of the correlated metal. With this algorithm, more complex models having a larger number of degrees of freedom…
Density matrix renormalization group methods are used to investigate the quantum phase diagram of a one-dimensional half-filled ionic Hubbard model with bond-charge attraction, which can be mapped from the Su-Schrieffer-Heeger-type electron-phonon coupling at the antiadiabatic limit. A bond order wave (dimerized) phase which separates the band insulator from the Mott insulator always exists as long as electron-phonon coupling is present. This is qualitatively different from that at the adiabatic limit. Our results indicate that electron-electron interaction, ionic potential and quantum phonon …
The particle-hole version of the density-matrix renormalization-group method (PH-DMRG) is utilized to calculate the ground-state energy of an interacting two-dimensional quantum dot. We show that a modification of the method, termed generation-based PH-DMRG, leads to significant improvement of the results, and discuss its feasibility for the treatment of large systems. As another application we calculate the addition spectrum.
It is conjectured that the Haldane phase of the S=1 antiferromagnetic Heisenberg chain and the $S=1/2$ ferromagnetic-antiferromagnetic alternating Heisenberg chain is stable against any strength of randomness, because of imposed breakdown of translational symmetry. This conjecture is confirmed by the density matrix renormalization group calculation of the string order parameter and the energy gap distribution.
Dynamic density-matrix renormalization provides valuable numerical information on dynamic correlations by computing convolutions of the corresponding spectral densities. Here we discuss and illustrate how and to which extent such data can be deconvolved to retrieve the wanted spectral densities. We advocate a nonlinear deconvolution scheme which minimizes the bias in the ansatz for the spectral density. The procedure is illustrated for the line shape and width of the Kondo peak (low energy feature) and for the line shape of the Hubbard satellites (high energy feature) of the single impurity An…
We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.
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.
We employ the density matrix renormalization group (DMRG) and the wave function factorization method for the numerical solution of large scale nuclear structure problems. The DMRG exhibits an improved convergence for problems with realistic interactions due to the implementation of the finite algorithm. The wave function factorization of fpg-shell nuclei yields rapidly converging approximations that are at the present frontier for large-scale shell model calculations.
