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arXiv:0901.2342 · Physical Review B

Spectral functions in one-dimensional quantum systems at finite temperature using the density matrix renormalization group

Thomas Barthel, Ulrich Schollwöck, Steven R. White

Published Jun 1, 2009• 187 citations
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Abstract

We present time-dependent density matrix renormalization group simulations $(t\text{-DMRG})$ at finite temperatures. It is demonstrated how a combination of finite-temperature $t\text{-DMRG}$ and time-series prediction allows for an easy and very accurate calculation of spectral functions in one-dimensional quantum systems, irrespective of their statistics for arbitrary temperatures. This is illustrated with spin structure factors of $XX$ and $XXX$ spin-$\frac{1}{2}$ chains. For the $XX$ model we can compare against an exact solution, and for the $XXX$ model (Heisenberg antiferromagnet) against a Bethe ansatz solution and quantum Monte Carlo data.

DOI
10.1103/physrevb.79.245101

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We present a flexible density-matrix renormalization group approach to calculate finite-temperature spectral functions of one-dimensional strongly correlated quantum systems. The method combines the purification of the finite-temperature density operator with a moment expansion of the Green's function. Using this approach, we study finite-temperature properties of dynamical spectral functions of spin-1/21/21/2 XXZ chains with Dzyaloshinskii-Moriya interactions in magnetic fields and analyze the effect of these symmetry breaking interactions on the nature of the finite-temperature dynamic spin structure factor.
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.
We show that recursively generated Chebyshev expansions offer numerically efficient representations for calculating zero-temperature spectral functions of one-dimensional lattice models using matrix product state (MPS) methods. The main features of this Chebyshev matrix product state (CheMPS) approach are as follows: (i) it achieves uniform resolution over the spectral function's entire spectral width; (ii) it can exploit the fact that the latter can be much smaller than the model's many-body bandwidth; (iii) it offers a well-controlled broadening scheme that allows finite-size effects to be either resolved or smeared out, as desired; (iv) it is based on using MPS tools to recursively calculate a succession of Chebyshev vectors $|{t}_{n}\ensuremath{\rangle}$, (v) the entanglement entropies of which were found to remain bounded with increasing recursion order nnn for all cases analyzed here; and (vi) it distributes the total entanglement entropy that accumulates with increasing nnn over the set of Chebyshev vectors $|{t}_{n}\ensuremath{\rangle}$, which need not be combined into a single vector. In this way, the growth in entanglement entropy that usually limits density matrix renormalization group (DMRG) approaches is packaged into conveniently manageable units. We present zero-temperature CheMPS results for the structure factor of spin-12\frac{1}{2}21​ antiferromagnetic Heisenberg chains and perform a detailed finite-size analysis. Making comparisons to three benchmark methods, we find that CheMPS (a) yields results comparable in quality to those of correction-vector DMRG, at dramatically reduced numerical cost; (b) agrees well with Bethe ansatz results for an infinite system, within the limitations expected for numerics on finite systems; and (c) can also be applied in the time domain, where it has potential to serve as a viable alternative to time-dependent DMRG (in particular, at finite temperatures). Finally, we present a detailed error analysis of CheMPS for the case of the noninteracting resonant level model.
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We propose an easily implemented approach to study time-dependent correlation functions of one-dimensional systems at finite-temperature T using the density matrix renormalization group. The entanglement growth inherent to any time-dependent calculation is significantly reduced if the auxiliary degrees of freedom which purify the statistical operator are time evolved with the physical Hamiltonian but reversed time. We exploit this to investigate the long-time behavior of current correlation functions of the XXZ spin-1/2 Heisenberg chain. This allows a direct extraction of the Drude weight D at intermediate to large T. We find that D is nonzero--and thus transport is dissipationless--everywhere in the gapless phase. At low temperatures we establish an upper bound to D by comparing with bosonization.
We propose a path-integral variant of the density-matrix renormalization group method to calculate real-time correlation functions at arbitrary finite temperatures. To illustrate the method we study the longitudinal autocorrelation function of the XXZXXZXXZ chain. By comparison with exact results at the free fermion point, we show that our method yields accurate results up to a limiting time which is determined by the spectrum of the reduced density matrix.