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arXiv:0911.5601 · Journal of the Physical Society of Japan

A Classical Background for the Wave Function Prediction in the Infinite System Density Matrix Renormalization Group Method

Hiroshi Ueda, Andrej Gendiar, Tomotoshi Nishino

Published Mar 25, 2010• 11 citations
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Abstract

We report a physical background of the wave function prediction in the infinite system density matrix renormalization group (DMRG) method, from the view point of two-dimensional vertex model, a typical lattice model in statistical mechanics.Singular value decomposition applied to rectangular corner transfer matrices naturally draws matrix product representation for the maximal eigenvector of the row-to-row transfer matrix.The wave function prediction can be expressed as the insertion of an approximate half-column transfer matrix.This insertion process is in accordance with the scheme proposed by McCulloch recently.

DOI
10.1143/jpsj.79.044001

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We report a physical background of the wave function prediction in the infinite system density matrix renormalization group (DMRG) method, from the view point of two-dimensional vertex model, a typical lattice model in statistical mechanics.Singular value decomposition applied to rectangular corner transfer matrices naturally draws matrix product representation for the maximal eigenvector of the row-to-row transfer matrix.The wave function prediction can be expressed as the insertion of an approximate half-column transfer matrix.This insertion process is in accordance with the scheme proposed by McCulloch recently.
We present a construction of a matrix product state (MPS) that approximates the largest-eigenvalue eigenvector of a transfer matrix T, for the purpose of rapidly performing the infinite system density matrix renormalization group (DMRG) method applied to two-dimensional classical lattice models. We use the fact that the largest-eigenvalue eigenvector of T can be approximated by a state vector created from the upper or lower half of a finite size cluster. Decomposition of the obtained state vector into the MPS gives a way of extending the MPS, at the system size increment process in the infinite system DMRG algorithm. As a result, we successfully give the physical interpretation of the product wave function renormalization group (PWFRG) method, and obtain its appropriate initial condition.
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.
The density-matrix renormalization group (DMRG) applied to transfer matrices allows it to calculate static as well as dynamical properties of one-dimensional quantum systems at finite temperature in the thermodynamic limit. To this end the quantum system is mapped onto a two-dimensional classical system by a Trotter-Suzuki decomposition. Here we discuss two different mappings: The standard mapping onto a two-dimensional lattice with checkerboard structure as well as an alternative mapping introduced by two of us. For the classical system an appropriate quantum transfer matrix is defined which is then treated using a DMRG scheme. As applications, the calculation of thermodynamic properties for a spin-1/2 Heisenberg chain in a staggered magnetic field and the calculation of boundary contributions for open spin chains are discussed. Finally, we show how to obtain real time dynamics from a classical system with complex Boltzmann weights and present results for the autocorrelation function of the XXZ-chain.
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.
The concept of the corner transfer matrix (CTM) was first discovered by Baxter in 1968, when he derived a set of variational matrix equations, which for finite matrix sizes, could be numerically solved to obtain a sequence of approximations for the statistical mechanical properties of a system of monomers and dimers on a rectangular lattice [1]. It was not until 1978, however, in a seminal paper entitled "Variational Approximations for Square Lattice Models in Statistical Mechanics" [4], that Baxter outlined his CTM variational method, which brought to light the potential power of the former objects to obtain numerics and series expansions for unsolved models and to calculate the order parameter of solved ones. Subsequent numerical work led to the realisation that the method, though general, was not very efficient; and increasing efficiency required making model specific modifications, which restricted the transferability of the resulting algorithm to other models. The CTM variational method was thus not widely adopted, despite holding much promise. More recently, however, Nishino and Okunishi discovered that White's density matrix renormalisation group (DMRG) algorithm [55, 56] could be efficiently extended to study two-dimensional classical lattice models, if the density matrix was approximated by Baxters CTMs. Numerical tests of their algorithm, the corner transfer matrix renormalisation group (CTMRG) method, were met with much success. Notable among these is its implementation within the infinite projected entangled-pair states (iPEPS) algorithm of Orus and Vidal to simulate the ground state of infinite two-dimensional quantum systems. In this thesis we review CTM derived variational methods: Baxter's original CTM iterative method, and developments of the CTM concept within the DMRG algorithm by Nishino and Okunishi, which led to the CTMRG method to calculate critical phenomena of classical and quantum systems. This will begin with elucidating the theoretical formalisms of both methods in two dimensions and their generalisations to three dimensions; followed by review of important application, namely, within the iPEPS algorithm of Orus and Vidal to numerically study infinite planar quantum systems.