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arXiv:1312.6044 · Physical Review B

Matrix product state formulation of frequency-space dynamics at finite temperatures

Alexander C. Tiegel, Salvatore R. Manmana, Thomas Pruschke, A. Honecker

Published Aug 21, 2014• 42 citations
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Abstract

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-$1/2$ 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.

DOI
10.1103/physrevb.90.060406

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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.
We present time-dependent density matrix renormalization group simulations (t-DMRG)(t\text{-DMRG})(t-DMRG) at finite temperatures. It is demonstrated how a combination of finite-temperature t-DMRGt\text{-DMRG}t-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 XXXXXX and XXXXXXXXX spin-12\frac{1}{2}21​ chains. For the XXXXXX model we can compare against an exact solution, and for the XXXXXXXXX model (Heisenberg antiferromagnet) against a Bethe ansatz solution and quantum Monte Carlo data.
This thesis is concerned with the numerical study of one-dimensional (1D) spin-1/2 quantum magnets and related method development. Its focus is on the calculation of dynamical spin correlation functions both at zero and finite temperature. This is motivated by the accessibility of dynamical quantities in experiments such as inelastic neutron scattering (INS) and electron spin resonance (ESR). The numerical methods used in this thesis are based on extensions of the density-matrix renormalization group (DMRG) and are formulated in the framework of matrix product states (MPS). While zero-temperature dynamical correlation functions are computed with existing MPS frequency-domain methods, an MPS frequency-domain approach for their calculation at finite temperature is developed in this thesis. The new method combines the Liouville-space formulation of the dynamics with a moment expansion of the dynamical correlation function. The majority of the results are obtained via MPS-based Chebyshev expansions. These numerical techniques are applied to two different model systems describing real materials. The first one is the material copper pyrimidine dinitrate (Cu-PM) which is modeled by a 1D spin-1/2 Heisenberg antiferromagnet with Dzyaloshinskii-Moriya interactions. The spin dynamics of this model is studied in an applied magnetic field and compared to ESR experiments. Zero-temperature calculations for momentum- and frequency-resolved dynamical quantities give direct access to the intensity of the elementary excitations and go beyond the low-energy description by the quantum sine-Gordon model. Thus, a deviation from the Lorentz invariant dispersion for the single-soliton resonance is found. The presence of the strongest boundary bound state previously predicted from a boundary sine-Gordon field theory is confirmed, while composite boundary-bulk excitations have too low intensities to be found in the numerical results. At finite temperature, there is a temperature-induced crossover of the soliton. Moreover, additional temperature effects such as interbreather transitions emerge, which is confirmed by accompanying ESR experiments on Cu-PM over a wide range of the applied field strength. The second system studied in this thesis is the compound BaCu2_22​V2_22​O8_88​. It is shown that the magnetic properties of this quasi-1D material can be described by a strongly alternating antiferromagnetic-ferromagnetic spin-1/2 Heisenberg chain. As found for other dimerized systems, the strong correlations in BaCu2_22​V2_22​O8_88​ persist even at elevated temperatures. Moreover, these correlations lead to an asymmetric lineshape broadening of the magnetic excitations at finite temperature. Upon raising the temperature, an increasingly asymmetric lineshape is observed in high-resolution INS experiments for BaCu2_22​V2_22​O8_88​. In this thesis, the lineshape is calculated by the MPS finite-temperature method developed as a part of this work. Comparing these results to the INS data and the lineshape obtained by a diagrammatic approach, excellent agreement is found over a broad temperature range. This demonstrates that coherent quantum behavior persists at elevated temperatures in BaCu2_22​V2_22​O8_88​ and that it can be predicted quantitatively.
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.
We use the density matrix renormalization group method to compute the frequency and momentum-resolved spin-spin correlation functions of a dimerized spin-1/2 chain under a magnetic field at finite temperature. The spectral features strongly depend on the regime of the magnetic field. For increasing magnetic fields, the transitions from a gapped spin liquid phase to a Tomonaga-Luttinger liquid, and then to a totally polarized phase, can be identified in the spectra. Compared to the zero-temperature case, the finite-temperature excitations give rise to additional spectral features that we compute numerically and identify analytically as transitions from thermally excited states. We compute quantitatively the broadening of the dispersion of a single spin-flip excitation due to the temperature and find a strong asymmetric broadening. We discuss the consequences of these findings for neutron experiments on dimerized one-dimensional quantum chains.
The density matrix renormalization group (DMRG) method and its applications to finite temperatures and two-dimensional systems are reviewed. The basic idea of the original DMRG method, which allows precise study of the ground-state properties and low-energy excitations, is presented for models which include long-range interactions. The DMRG scheme is then applied to the diagonalization of the quantum transfer matrix for one-dimensional systems, and a reliable algorithm at finite temperatures is formulated. Dynamic correlation functions at finite temperatures are calculated from the eigenvectors of the quantum transfer matrix with analytical continuation to the real frequency axis. An application of the DMRG method to two-dimensional quantum systems in a magnetic field is demonstrated and reliable results for quantum Hall systems are presented.
This paper provides a study and discussion of earlier as well as novel more efficient schemes for the precise evaluation of finite-temperature response functions of strongly correlated quantum systems in the framework of the time-dependent density matrix renormalization group (tDMRG). The computational costs and bond dimensions as functions of time and temperature are examined for the example of the spin-1/2 XXZ Heisenberg chain in the critical XY phase and the gapped Néel phase. The matrix product state purifications occurring in the algorithms are in a one-to-one relation with the corresponding matrix product operators. This notational simplification elucidates implications of quasi-locality on the computational costs. Based on the observation that there is considerable freedom in designing efficient tDMRG schemes for the calculation of dynamical correlators at finite temperatures, a new class of optimizable schemes, as recently suggested in Barthel, Schollwöck and Sachdev (2012 arXiv:1212.3570), is explained and analyzed numerically. A specific novel near-optimal scheme that requires no additional optimization reaches maximum times that are typically increased by a factor of 2, when compared against earlier approaches. These increased reachable times make many more physical applications accessible. For each of the described tDMRG schemes, one can devise a corresponding transfer matrix renormalization group variant.