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arXiv:cond-mat/0012319 · Europhysics Letters (EPL)

The non-Abelian density matrix renormalization group algorithm

Ian P. McCulloch, M Gulácsi

Published Mar 1, 2002• 242 citations
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Abstract

We describe here the extension of the density matrix renormalization group algorithm to the case where the Hamiltonian has a non-Abelian global symmetry group. The block states transform as irreducible representations of the non-Abelian group. Since the representations are multi-dimensional, a single block state in the new representation corresponds to multiple states of the original density matrix renormalization group basis. We demonstrate the usefulness of the construction via the one-dimensional Hubbard model as the symmetry group is enlarged from U (1) × U (1), up to SU (2) × SU (2).

DOI
10.1209/epl/i2002-00393-0

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We describe here the extension of the density matrix renormalization group algorithm to the case where the Hamiltonian has a non-Abelian global symmetry group. The block states transform as irreducible representations of the non-Abelian group. Since the representations are multi-dimensional, a single block state in the new representation corresponds to multiple states of the original density matrix renormalization group basis. We demonstrate the usefulness of the construction via the one-dimensional Hubbard model as the symmetry group is enlarged from U (1) × U (1), up to SU (2) × SU (2).
Abstract. – We describe here the extension of the density matrix renormalization group algorithm to the case where the Hamiltonian has a non-Abelian global symmetry group. The block states transform as irreducible representations of the non-Abelian group. Since the representations are multi-dimensional, a single block state in the new representation corresponds to multiple states of the original density matrix renormalization group basis. We demonstrate the usefulness of the construction via the the one-dimensional Hubbard model as the symmetry group is enlarged from U(1) × U(1), up to SU(2) × SU(2). In past years, the density matrix renormalization group (DMRG) method [1] has been extensively used to study one and two dimensional strongly correlated electron systems [2]. This method became very popular when it was realized that it enabled a level of numerical accuracy for one dimensional systems that was not possible using other methods [3]. One major drawback of DMRG is that calculations are performed in a subspace of purely Abelian symmetries, such as the U(1) symmetries of total particle number and the z component of the total spin. Thus one can only obtain a few states in different total particle
We extend our previous work [S. Sharma and G. K.-L. Chan, J. Chem. Phys. 136, 124121 (2012)], which described a spin-adapted (SU(2) symmetry) density matrix renormalization group algorithm, to additionally utilize general non-Abelian point group symmetries. A key strength of the present formulation is that the requisite tensor operators are not hard-coded for each symmetry group, but are instead generated on the fly using the appropriate Clebsch-Gordan coefficients. This allows our single implementation to easily enable (or disable) any non-Abelian point group symmetry (including SU(2) spin symmetry). We use our implementation to compute the ground state potential energy curve of the C2 dimer in the cc-pVQZ basis set (with a frozen-core), corresponding to a Hilbert space dimension of 10(12) many-body states. While our calculated energy lies within the 0.3 mEh error bound of previous initiator full configuration interaction quantum Monte Carlo and correlation energy extrapolation by intrinsic scaling calculations, our estimated residual error is only 0.01 mEh, much more accurate than these previous estimates. Due to the additional efficiency afforded by the algorithm, the excitation energies (Te) of eight lowest lying excited states: a(3)Πu, b(3)Σg (-), A(1)Πu, c(3)Σu (+), B(1)Δg, B(') (1)Σg (+), d(3)Πg, and C(1)Πg are calculated, which agree with experimentally derived values to better than 0.06 eV. In addition, we also compute the potential energy curves of twelve states: the three lowest levels for each of the irreducible representations (1)Σg (+), (1)Σu (+), (1)Σg (-), and (1)Σu (-), to an estimated accuracy of 0.1 mEh of the exact result in this basis.
In this paper we give an introduction to the numerical density matrix renormalization group (DMRG) algorithm, from the perspective of the more general matrix product state (MPS) formulation. We cover in detail the differences between the original DMRG formulation and the MPS approach, demonstrating the additional flexibility that arises from constructing both the wavefunction and the Hamiltonian in MPS form. We also show how to make use of global symmetries, for both the Abelian and non-Abelian cases.
A biorthonormal-block density-matrix renormalization group algorithm is proposed to accurately compute properties of large-scale non-Hermitian many-body systems, in which a renormalized-space partition of the non-Hermitian reduced density matrix is implemented to fulfill the prerequisite for the biorthonormality of the renormalization group (RG) transformation and to optimize the construction of saved Hilbert spaces. A redundancy in saved spaces of the reduced density matrix is exploited to reduce a condition number resulting from the nonunitarity of the left and right transformation matrices, in order to ensure the numerical stability of the RG procedure. The algorithm is successfully applied to an interacting fermionic Su-Schrieffer-Heeger model with nonreciprocal hoppings and staggered complex chemical potential, exhibiting novel many-body phenomena.
We show how the density-matrix numerical renormalization group method can be used in combination with non-Abelian symmetries such as SU(N)\text{SU}(N)SU(N). The decomposition of the direct product of two irreducible representations requires the use of a so-called outer multiplicity label. We apply this scheme to the SU(3)\text{SU}(3)SU(3) symmetrical Anderson model, for which we analyze the finite size spectrum, determine local fermionic, spin, superconducting, and trion spectral functions, and also compute the temperature dependence of the conductance. Our calculations reveal a rich Fermi liquid structure.