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arXiv:cond-mat/0210512 · Europhysics Letters (EPL)

Comment on “Equivalence of the variational matrix product method and the density matrix renormalization group applied to spin chains” by J. Dukelsky et al.

Ian P. McCulloch, M. Gulácsi

Published Jan 1, 2003• 0 citations
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Abstract

Dukelsky, Martín-Delgado, Nishino and Sierra (Europhys. Lett., 43, 457 (1998) - hereafter referred to as DMNS) investigated the matrix product method (MPM), comparing it with the infinite-size density matrix renormalization group (DMRG). For equivalent basis size, the MPM produces an improved variational energy over that produced by DMRG and, unlike DMRG, produces a translationally-invariant wavefunction. The DMRG results presented were significantly worse than the MPM, caused by a shallow bound state appearing at the join of the two DMRG blocks. They also suggested that the DMRG results can be improved by using an alternate superblock construction $[B] \bullet [B]$ for the last few steps of the calculation. In this comment, we show that the DMRG results presented by DMNS are in error and the artificial bound state produced by the standard superblock configuration is very small even for $m=2$ states kept. In addition, we calculate explicitly the energy and wavefunction for the $[B] \bullet [B]$ superblock structure and verify that the energy coincides with that of the MPM, as conjectured by S. Ostlund and S. Rommer (Phys. Rev. Lett., 75, 3537 (1995)).

DOI
10.1209/epl/i2003-00266-0

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Dukelsky, Martín-Delgado, Nishino and Sierra (Europhys. Lett., 43, 457 (1998) - hereafter referred to as DMNS) investigated the matrix product method (MPM), comparing it with the infinite-size density matrix renormalization group (DMRG). For equivalent basis size, the MPM produces an improved variational energy over that produced by DMRG and, unlike DMRG, produces a translationally-invariant wavefunction. The DMRG results presented were significantly worse than the MPM, caused by a shallow bound state appearing at the join of the two DMRG blocks. They also suggested that the DMRG results can be improved by using an alternate superblock construction [B]∙[B][B] \bullet [B][B]∙[B] for the last few steps of the calculation. In this comment, we show that the DMRG results presented by DMNS are in error and the artificial bound state produced by the standard superblock configuration is very small even for m=2m=2m=2 states kept. In addition, we calculate explicitly the energy and wavefunction for the [B]∙[B][B] \bullet [B][B]∙[B] superblock structure and verify that the energy coincides with that of the MPM, as conjectured by S. Ostlund and S. Rommer (Phys. Rev. Lett., 75, 3537 (1995)).
In order to extend the density-matrix renormalization-group (DMRG) method to two-dimensional systems, we formulate two alternative methods to prepare the initial states. We find that the number of states that is needed for accurate energy calculations grows exponentially with the linear system size. We also analyze how the states kept in the DMRG method manage to preserve both the intrablock and interblock Hamiltonians, which is the key to the high accuracy of the method. We also prove that the energy calculated on a finite cluster is always a variational upper bound.
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 Decimation for infinite systems, but allows much faster convergence. Access to a translationally invariant matrix product state allows the calculation of correlation functions based on the transfer matrix, which directly gives the spectrum of all correlation lengths. I also show some advantages of the Matrix Product Operator (MPO) technique for constructing expectation values of higher moments, such as the exact variance $$.
The density matrix renormalization group (DMRG) is a numerical method for studying low dimensional strongly correlated models. The study of these models is one of the most active areas of condensed matter physics today and has been spurred not only by the discovery of high temperature superconductivity but also by experiments on new compounds. In this thesis we study fundamentals of the density matrix renormalization group method as well as applications of the method to Heisenberg spin chains. The introductory text is meant as a brief overview of the DMRG as well as Heisenberg spin systems and provides an introduction to the papers. In papers I and II we investigate the density matrix renormalization group with the aim to better understand the underlying structure of the method. We find that if the renormalization converges to a fixed point in the thermodynamic limit, the resulting basis states can be written as a matrix product form. We also show an explicit relation of the DMRG to variational calculations using the fact that the matrix product states can be rederived through a variational ansatz without any reference to the DMRG calculation. It is then shown how the matrix product states can be used to define a set of Bloch waves for describing elementary excitations of the Heisenberg spin-1 chain. The low lying energy spectrum is calculated. In papers III and IV we investigate the thermodynamics of impurities in a spin-1/2 chain. For this purpose we have shown that a recently developed transfer matrix DMRG method can be used to calculate impurity properties. Both impurity corrections to thermodynamic properties and local properties at finite temperature can be obtained. The method gives quicker and more accurate results than quantum Monte Carlo. The numerical results show good agreement with field theory calculations for a number of impurity configurations and the cross-over function for the magnetic susceptibility from high- to low-temperature behavior shows the expected data collapse. Our results also give quantitative predictions for experiments on doped spin-1/2 chains.
In a recent paper [Phys. Rev. B 59,59,59, 9699 (1999)], Chandross and Hicks claim to present a new density-matrix renormalization group (DMRG) method for dealing with excited-states of quantum lattice models. The proposed improvement to the DMRG---the inclusion of excited-state wave functions in addition to the ground state in the density matrix when calculating excitations---is in fact standard practice, is clearly stated in White's original papers, and has been used repeatedly by many groups to study excited states. The authors apply the method to the extended, dimerized Hubbard model for conjugated polymers. The criteria for determining whether states are bound or not are assessed. The authors claim that their results show that the optically important ‘‘1Bu′′``{1B}_{u}''‘‘1Bu′′​ state is bound (excitonic), in contrast to a previous study. However, the discussion is qualitative, and the authors arrive at conclusions on the basis of results for one lattice size only. We show that when the criterion of Chandross and Hicks is developed into a quantitative definition of particle-hole separation, with the finite-size dependence analyzed, the implication is that the 1Bu{1B}_{u}1Bu​ state is unbound, at least in the sense of the density-density correlation function, in keeping with the conclusions of a previous study.
In order to extend the density-matrix renormalization-group (DMRG) method to two-dimensional systems, we formulate two alternative methods to prepare the initial states. We find that the number of states that are needed for accurate energy calculations grows exponentially with the linear system size. We also analyze how the states kept in the DMRG method manage to preserve both the intrablock and interblock Hamiltonians, which is the key to the high accuracy of the method. We also prove that the energy calculated on a finite cluster is always a variational upper bound.