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arXiv:cond-mat/0401136 · Physical Review B

Quantum data compression, quantum information generation, and the density-matrix renormalization-group method

Örs Legeza, Jenő Sólyom

Published Nov 15, 2004• 167 citations
arXivHTMLPDF

Abstract

We have studied quantum data compression for finite quantum systems where the site density matrices are not independent, i.e., the density matrix cannot be given as direct product of site density matrices and the von Neumann entropy is not equal to the sum of site entropies. Using the density-matrix renormalization-group (DMRG) method for the one-dimensional Hubbard model, we have shown that a simple relationship exists between the entropy of the left or right block and dimension of the Hilbert space of that block as well as of the superblock for any fixed accuracy. The information loss during the RG procedure has been investigated and a more rigorous control of the relative error has been proposed based on Kholevo's theory. Our results are also supported by the quantum chemistry version of DMRG applied to various molecules with system lengths up to 60 lattice sites. A sum rule that relates site entropies and the total information generated by the renormalization procedure has also been given, which serves as an alternative test of convergence of the DMRG method.

DOI
10.1103/physrevb.70.205118

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We have studied quantum data compression for finite quantum systems where the site density matrices are not independent, i.e., the density matrix cannot be given as direct product of site density matrices and the von Neumann entropy is not equal to the sum of site entropies. Using the density-matrix renormalization-group (DMRG) method for the one-dimensional Hubbard model, we have shown that a simple relationship exists between the entropy of the left or right block and dimension of the Hilbert space of that block as well as of the superblock for any fixed accuracy. The information loss during the RG procedure has been investigated and a more rigorous control of the relative error has been proposed based on Kholevo's theory. Our results are also supported by the quantum chemistry version of DMRG applied to various molecules with system lengths up to 60 lattice sites. A sum rule that relates site entropies and the total information generated by the renormalization procedure has also been given, which serves as an alternative test of convergence of the DMRG method.
In order to optimize the ordering of the lattice sites in the momentum space and quantum chemistry versions of the density-matrix renormalization group (DMRG) method we have studied the separability and entanglement of the target state for the one-dimensional Hubbard model and various molecules. By analyzing the behavior of von Neumann entropy we have found criteria that help to fasten convergence. An initialization procedure has been developed which maximizes the Kullback-Leibler entropy and extends the active space in a dynamical fashion. The dynamically extended active space procedure reduces significantly the effective system size during the first half-sweep and accelerates the speed of convergence of momentum space DMRG and quantum chemistry DMRG to a great extent. The effect of lattice site ordering on the number of block states to be kept during the RG procedure is also investigated.
In order to optimize the ordering of the lattice sites in the momentum space and quantum chemistry versions of the density matrix renormalization group (DMRG) method we have studied the separability and entanglement of the target state for the 1-D Hubbard model and various molecules. By analyzing the behavior of von Neumann and Neumann-Renyi entropies we have found criteria that help to fasten convergence. A new initialization procedure has been developed which maximizes the Kullback-Leibler entropy and extends the active space (AS) in a dynamical fashion. The dynamically extended active space (DEAS) procedure reduces significantly the effective system size during the first half sweep and accelerates the speed of convergence of momentum space DMRG and quantum chemistry DMRG to a great extent. The effect of lattice site ordering on the number of block states to be kept during the RG procedure is also investigated.
The density matrix renormalization group (DMRG) of White 1992 remains to this day an integral component of many state-of-the-art methods for efficiently simulating strongly correlated quantum systems. In quantum chemistry, QC-DMRG became a powerful tool for ab initio calculations with the non-relativistic Schrödinger equation. An important issue in QC-DMRG is the so-called ordering problem -- the optimal ordering of DMRG sites corresponding to electronic orbitals that produces the most accurate results. To this end, a commonly used heuristic is the grouping of strongly correlated orbitals as measured via quantum mutual information. In this work, we show how such heuristics can be directly related to minimizing the entanglement entropy of matrix product states and, consequently, to the truncation error of a fixed bond dimension approximation. Key to establishing this link is the strong subadditivity of entropy. This provides rigorous theoretical justification for the orbital ordering methods and suggests alternate ordering criteria.
The density-matrix renormalization group (DMRG) is a numerical algorithm for the efficient truncation of the Hilbert space of low-dimensional strongly correlated quantum systems based on a rather general decimation prescription. This algorithm has achieved unprecedented precision in the description of one-dimensional quantum systems. It has therefore quickly become the method of choice for numerical studies of such systems. Its applications to the calculation of static, dynamic, and thermodynamic quantities in these systems are reviewed here. The potential of DMRG applications in the fields of two-dimensional quantum systems, quantum chemistry, three-dimensional small grains, nuclear physics, equilibrium and nonequilibrium statistical physics, and time-dependent phenomena is also discussed. This review additionally considers the theoretical foundations of the method, examining its relationship to matrix-product states and the quantum information content of the density matrices generated by the DMRG.
We have applied the momentum space version of the density-matrix renormalization-group method (k-DMRG) in quantum chemistry in order to study the accuracy of the algorithm in this new context. We have shown numerically that it is possible to determine the desired accuracy of the method in advance of the calculations by dynamically controlling the truncation error and the number of block states using a novel protocol that we dubbed dynamical block state selection protocol. The relationship between the real error and truncation error has been studied as a function of the number of orbitals and the fraction of filled orbitals. We have calculated the ground state of the molecules CH2,{\mathrm{CH}}_{2},CH2​, H2O,{\mathrm{H}}_{2}\mathrm{O},H2​O, and F2{\mathrm{F}}_{2}F2​ as well as the first excited state of CH2.{\mathrm{CH}}_{2}.CH2​. Our largest calculations were carried out with 57 orbitals, the largest number of block states was 1500--2000, and the largest dimensions of the Hilbert space of the superblock configuration was 800 000--1 200 000.
"We studied the one-dimensional Bose-Hubbard model, by means of the Density Matrix Renormalization Group (DMRG). The U parameter, which contains the Coulombian repulsion information, is fixed to U = 1 and it is performed a swept over the hopping parameter t. The entanglement is investigated by implementing the one-site, two-site and block von Neumann entropy looking for which of these measures give account of the quantum phase transition from Mott insulator to superfluid. The one-site and two-site entropy do not give information of the phase transition of the system. In contrast, the block entropy shows, in the Mott insulator phase a behavior that saturates rapidly to a finite value and in the superfluid phase shows a logarithmic behavior that agrees with the mean field theory. From the derivative of the block entropy average as a function of t we found the phase transition takes place at tc =0.15."