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arXiv:cond-mat/0504305 · Physical Review B

Variational matrix-product-state approach to quantum impurity models

Andreas Weichselbaum, Frank Verstraete, Ulrich Schollwöck, J. I. Cirac, Jan von Delft

Published Oct 13, 2009• 143 citations
arXivHTMLPDF

Abstract

We present a unified framework for renormalization group methods, including Wilson's numerical renormalization group (NRG), and White's density-matrix renormalization group (DMRG), within the language of matrix-product-states. This allows improvements over Wilson's NRG for quantum impurity models, as we illustrate for the one-channel Kondo model. Moreover, we use a variational method for evaluating Green's functions. The proposed method is more flexible in its description of spectral properties at finite frequencies, opening the way to time-dependent, out-of-equilibrium impurity problems. It also substantially improves computational efficiency for one-channel impurity problems, suggesting potentially linear scaling of complexity for $n$-channel problems.

DOI
10.1103/physrevb.80.165117

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We present a unified framework for renormalization group methods, including Wilson's numerical renormalization group (NRG), and White's density-matrix renormalization group (DMRG), within the language of matrix-product-states. This allows improvements over Wilson's NRG for quantum impurity models, as we illustrate for the one-channel Kondo model. Moreover, we use a variational method for evaluating Green's functions. The proposed method is more flexible in its description of spectral properties at finite frequencies, opening the way to time-dependent, out-of-equilibrium impurity problems. It also substantially improves computational efficiency for one-channel impurity problems, suggesting potentially linear scaling of complexity for nnn-channel problems.
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 with a variational matrix product state approach (VMPS), equivalent to single-site DMRG. For the latter, we use an ``unfolded'' Wilson chain, which brings about a significant reduction in numerical costs compared to those of NRG. We show that all NRG eigenstates (kept and discarded) can be reproduced using VMPS, and compare the difference in truncation criteria, sharp vs smooth in energy space, of the two approaches. Finally, we demonstrate that NRG results can be improved upon systematically by performing a variational optimization in the space of variational matrix product states, using the states produced by NRG as input.
Quantum impurity models describe interactions between some local degrees of freedom and a continuum of non-interacting fermionic or bosonic states. The investigation of quantum impurity models is a starting point towards the understanding of more complex strongly correlated systems, but quantum impurity models also provide the description of various correlated mesoscopic structures, biological and chemical processes, atomic physics and describe phenomena such as dissipation or dephasing. Prototypes of these models are the Anderson impurity model, or the single- and multi-channel Kondo models. The numerical renormalization group method (NRG) proposed by Wilson in mid 70's has been used in its original form for a longtime as one of the most accurate and powerful methods to deal with quatum impurity problems. Recently, a number of new developments took place: First, a spectral sum-conserving density matrix NRG approach (DM-NRG) has been developed, which has also been generalized for non-Abelian symmetries. In this manual we introduce some of the basic concepts of the NRG method and present recently developed Flexible DM-NRG code. This code uses user-defined non-Abelian symmetries dynamically, computes spectral functions, expectation values of local operators for user-defined impurity models. The code can also use a uniform density of states as well as a user-defined density of states. The current version of the code assumes fermionic bath's and it uses any number of U(1), SU(2) charge SU(2) or Z(2) symmetries. The Flexible DM-NRG code can be downloaded from http://www.phy.bme.hu/~dmnrg
We present a method for the calculation of dynamical correlation functions of quantum impurity systems out of equilibrium using Wilson’s numerical renormalization group (NRG). Our formulation is based on a complete basis set of the Wilson chain and embeds the recently derived algorithm for equilibrium spectral functions. Our method fulfils the spectral weight conserving sum-rule exactly by construction. A local Coulomb repulsion U >0 is switched on at t = 0, and the asymptotic steady-state spectral functions are obtained for various values of U as well as magnetic field strength H and temperature T . These benchmark tests show excellent agreement between the time-evolved and the directly calculated equilibrium NRG spectra for finite U . This method could be used for calculating steady-state non-equilibrium spectral functions at finite bias through interacting nanodevices.
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 us 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 where the accuracy of the effective eigenstates is greatly enhanced as compared to the NRG, especially in the transition to the continuum limit.
In the early 1970s, Wilson developed the concept of a fully nonperturbative renormalization group transformation. When applied to the Kondo problem, this numerical renormalization group (NRG) method gave for the first time the full crossover from the high-temperature phase of a free spin to the low-temperature phase of a completely screened spin. The NRG method was later generalized to a variety of quantum impurity problems. The purpose of this review is to give a brief introduction to the NRG method, including some guidelines for calculating physical quantities, and to survey the development of the NRG method and its various applications over the last 30 years. These applications include variants of the original Kondo problem such as the non-Fermi-liquid behavior in the two-channel Kondo model, dissipative quantum systems such as the spin-boson model, and lattice systems in the framework of the dynamical mean-field theory.
In these lecture notes, we present a pedagogical review of a number of related numerically exact approaches to quantum many‐body problems. In particular, we focus on methods based on the exact diagonalization of the Hamiltonian matrix and on methods extending exact diagonalization using renormalization group ideas, i.e., Wilson’s Numerical Renormalization Group (NRG) and White’s Density Matrix Renormalization Group (DMRG). These methods are standard tools for the investigation of a variety of interacting quantum systems, especially low‐dimensional quantum lattice models. We also survey extensions to the methods to calculate properties such as dynamical quantities and behavior at finite temperature, and discuss generalizations of the DMRG method to a wider variety of systems, such as classical models and quantum chemical problems. Finally, we briefly review some recent developments for obtaining a more general formulation of the DMRG in the context of matrix product states as well as recent progress in calculating the time evolution of quantum systems using the DMRG and the relationship of the foundations of the method with quantum information theory.