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arXiv:cond-mat/0508709 · Physical Review B

Density matrix renormalization group algorithms with a single center site

Steven R. White

Published Nov 17, 2005• 239 citations
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Abstract

We develop a correction to the density matrix used in density matrix renormalization group calculations to take into account the incompleteness of the environment block. The correction allows successful calculations using only a single site in the center of the system, rather than the standard two sites, improving typical computation times by a factor of two to four. In addition, in many cases where the ordinary density matrix renormalization group method can get stuck in metastable configurations, the correction eliminates the sticking. We test the method on the Heisenberg $S=1$ chain.

DOI
10.1103/physrevb.72.180403

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We develop a correction to the density matrix used in density matrix renormalization group calculations to take into account the incompleteness of the environment block. The correction allows successful calculations using only a single site in the center of the system, rather than the standard two sites, improving typical computation times by a factor of two to four. In addition, in many cases where the ordinary density matrix renormalization group method can get stuck in metastable configurations, the correction eliminates the sticking. We test the method on the Heisenberg S=1S=1S=1 chain.
A formulation of numerical real-space renormalization groups for quantum many-body problems is presented and several algorithms utilizing this formulation are outlined. The methods are presented and demonstrated using S=1/2 and S=1 Heisenberg chains as test cases. The key idea of the formulation is that rather than keep the lowest-lying eigenstates of the Hamiltonian in forming a new effective Hamiltonian of a block of sites, one should keep the most significant eigenstates of the block density matrix, obtained from diagonalizing the Hamiltonian of a larger section of the lattice which includes the block. This approach is much more accurate than the standard approach; for example, energies for the S=1 Heisenberg chain can be obtained to an accuracy of at least ${10}^{\mathrm{\ensuremath{-}}9}$. The method can be applied to almost any one-dimensional quantum lattice system, and can provide a wide variety of static properties.
We present an approach that allows to produce the two-body density matrix during the density matrix renormalization group (DMRG) run without an additional increase in the current disk and memory requirements. The computational cost of producing the two-body density matrix is proportional to O(M3k2+M2k4). The method is based on the assumption that different elements of the two-body density matrix can be calculated during different steps of a sweep. Hence, it is desirable that the wave function at the convergence does not change during a sweep. We discuss the theoretical structure of the wave function ansatz used in DMRG, concluding that during the one-site DMRG procedure, the energy and the wave function are converging monotonically at every step of the sweep. Thus, the one-site algorithm provides an opportunity to obtain the two-body density matrix free from the N-representability problem. We explain the problem of local minima that may be encountered in the DMRG calculations. We discuss theoretically why and when the one- and two-site DMRG procedures may get stuck in a metastable solution, and we list practical solutions helping the minimization to avoid the local minima.
It has proved difficult to extend the density-matrix renormalization-group technique to large two-dimensional systems. I here present an approach where the calculation is done directly in two dimensions. This makes it possible to use an infinite-system method, and the fixed point in two dimensions is studied. By applying several related blocking schemes to the two-dimensional Heisenberg model I find that there exists an algorithm for which the energy per site decreases monotonically as the system size increases, thereby showing the potential feasibility of this method.
Systems of Y-junctions are interesting both from a fundamental viewpoint and because of their potential use in nanoscale devices. These systems can be studied numerically with the density matrix renormalization group (DMRG), but existing algorithms are inefficient. Here, we introduce a much more efficient DMRG algorithm for Y-junction systems. As an example of the use of this method, we study S=12S=\frac{1}{2}S=21​ bound states in Heisenberg S=1S=1S=1 junctions with two geometries, one where the junction consists of a single site, and the other where it consists of a triangle of three sites.
A variant of White's density-matrix renormalization-group scheme, which is designed to compute low-lying energies of one-dimensional quantum lattice models with a large number of degrees of freedom per site is described. The method is tested on two exactly solvable models---the spin-12\frac{1}{2}21​ antiferromagnetic Heisenberg chain and a dimerized XY\mathrm{XY}XY spin chain. To illustrate the potential of the method, it is applied to a model of spins interacting with quantum phonons. It is shown that the method accurately resolves a number of energy gaps on periodic rings that are sufficiently large to afford an accurate investigation of critical properties via the use of finite-size scaling theory.