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SciPost Physics

Dual applications of Chebyshev polynomials method: Efficiently finding thousands of central eigenvalues for many-spin systems

Haoyu Guan, Wenxian Zhang

Published Dec 8, 2021• 2 citations
Publisher

Abstract

Computation of a large group of interior eigenvalues at the middle spectrum is an important problem for quantum many-body systems, where the level statistics provides characteristic signatures of quantum chaos. We propose an exact numerical method, dual applications of Chebyshev polynomials (DACP), to simultaneously find thousands of central eigenvalues, where the level space decreases exponentially with the system size. To disentangle the near-degenerate problem, we employ twice the Chebyshev polynomials, to construct an exponential semicircle filter as a preconditioning step and to generate a large set of proper basis states in the desired subspace. Numerical calculations on Ising spin chain and spin glass shards confirm the correctness and efficiency of DACP. As numerical results demonstrate, DACP is 30 times faster than the state-of-the-art shift-invert method for the Ising spin chain while 8 times faster for the spin glass shards. In contrast to the shift-invert method, the computation time of DACP is only weakly influenced by the required number of eigenvalues, which renders it a powerful tool for large scale eigenvalues computations. Moreover, the consumed memory also remains a small constant (5.6 GB) for spin-1/2 systems consisting of up to 20 spins, making it desirable for parallel computing.

DOI
10.21468/scipostphys.11.6.103

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Computation of a large group of interior eigenvalues at the middle spectrum is an important problem for quantum many-body systems, where the level statistics provides characteristic signatures of quantum chaos. We propose an exact numerical method, dual applications of Chebyshev polynomials (DACP), to simultaneously find thousands of central eigenvalues, where the level space decreases exponentially with the system size. To disentangle the near-degenerate problem, we employ twice the Chebyshev polynomials, to construct an exponential semicircle filter as a preconditioning step and to generate a large set of proper basis states in the desired subspace. Numerical calculations on Ising spin chain and spin glass shards confirm the correctness and efficiency of DACP. As numerical results demonstrate, DACP is 30 times faster than the state-of-the-art shift-invert method for the Ising spin chain while 8 times faster for the spin glass shards. In contrast to the shift-invert method, the computation time of DACP is only weakly influenced by the required number of eigenvalues, which renders it a powerful tool for large scale eigenvalues computations. Moreover, the consumed memory also remains a small constant (5.6 GB) for spin-1/2 systems consisting of up to 20 spins, making it desirable for parallel computing.
It is known that the statistical properties of the spectrum provide an essential characterization of quantum chaos. The computation of a large group of interior eigenvalues at the middle spectrum is thus an important problem for quantum many-body systems. We propose a dual application of Chebyshev polynomial (DACP) method to effciently find thousands of central eigenvalues, which are exponentially close to each other in terms of the system size. To cope with the near-degenerate problem, we use the Chebyshev polynomial to both construct an exponential of semicircle filter as the preconditioning step and generate a large set of proper states as the basis of the desired subspace. Besides, DACP owes an excellent property that its computation time is not influenced by the required number of eigenvalues. Numerical experiments on Ising spin chain and spin glass shards show the correctness and effciency of the proposed method. As our results demonstrate, DACP is a factor of 30 faster than the state-of-the-art shift-invert method for the Ising spin chain while 8 times faster for the spin glass shards. The memory requirements scale better with system size and could be a factor of 100 less than in the shift-invert approach.
Many numerical methods, such as tensor network approaches including density matrix renormalization group calculations, have been developed to calculate the extreme/ground states of quantum many-body systems. However, little attention has been paid to the central states, which are exponentially close to each other in terms of system size. We propose a delta-Davidson (DELDAV) method to efficiently find such interior (including the central) states in many-spin systems. The DELDAV method utilizes a delta filter in Chebyshev polynomial expansion combined with subspace diagonalization to overcome the nearly degenerate problem. Numerical experiments on Ising spin chain and spin glass shards show the correctness, efficiency, and robustness of the proposed method in finding the interior states as well as the ground states. The sought interior states may be employed to identify many-body localization phase, quantum chaos, and extremely long-time dynamical structure.
Periodically driven quantum many-body systems play a central role for our understanding of nonequilibrium phenomena. For studies of quantum chaos, thermalization, many-body localization and time crystals, the properties of eigenvectors and eigenvalues of the unitary evolution operator, and their scaling with physical system size L L are of interest. While for static systems, powerful methods for the partial diagonalization of the Hamiltonian were developed, the unitary eigenproblem remains daunting. % In this paper, we introduce a Krylov space diagonalization method to obtain exact eigenpairs of the unitary Floquet operator with eigenvalue closest to a target on the unit circle. Our method is based on a complex polynomial spectral transformation given by the geometric sum, leading to rapid convergence of the Arnoldi algorithm. We demonstrate that our method is much more efficient than the shift invert method in terms of both runtime and memory requirements, pushing the accessible system sizes to the realm of 20 qubits, with Hilbert space dimensions \geq 10^6 ≥ 10 6 .
The proliferation of quantum fluctuations and long-range entanglement presents an outstanding challenge for the numerical simulation of interacting spin systems with exotic ground states. Here, we present a toolset of Chebyshev polynomial-based iterative methods that provides a unified framework to study the thermodynamical properties, critical behavior and dynamics of frustrated quantum spin models with controlled accuracy. Similar to previous applications of the Chebyshev spectral methods to condensed matter systems, the algorithmic complexity scales linearly with the Hilbert space dimension and the Chebyshev truncation order. Using this approach, we study two paradigmatic quantum spin models on the honeycomb lattice: the Kitaev-Heisenberg (K-H) and the Kitaev-Ising (K-I) models. We start by applying the Chebyshev toolset to compute nearest-neighbor spin correlations, specific heat and entropy of the K-H model on a 24-spin cluster. Our results are benchmarked against exact diagonalization and a popular iterative method based on thermal pure quantum states. The transitions between a variety of magnetic phases, namely ferromagnetic, Néel, zigzag and stripy antiferromagnetic and quantum spin liquid phases are obtained accurately and efficiently. We also determine the temperature dependence of the spin correlations, over more than three decades in temperature, by means of a finite temperature Chebyshev polynomial method introduced here. Finally, we report novel dynamical signatures of the quantum phase transitions in the K-I model. Our findings suggest that the efficiency, versatility and low-temperature stability of the Chebyshev framework developed here could pave the way for previously unattainable studies of quantum spin models in two dimensions.
Polynomially filtered exact diagonalization method (POLFED) for large sparse matrices is introduced. The algorithm finds an optimal basis of a subspace spanned by eigenvectors with eigenvalues close to a specified energy target by a spectral transformation using a high order polynomial of the matrix. The memory requirements scale better with system size than in the state-of-the-art shift-invert approach. The potential of POLFED is demonstrated examining many-body localization transition in 1D interacting quantum spin-1/2 chains. We investigate the disorder strength and system size scaling of Thouless time. System size dependence of bipartite entanglement entropy and of the gap ratio highlights the importance of finite-size effects. We discuss possible scenarios regarding the many-body localization transition obtaining estimates for the critical disorder strength.
In [Van Beeumen, et. al, HPC Asia 2020, https://www.doi.org/10.1145/3368474.3368497] a scalable and matrix-free eigensolver was proposed for studying the many-body localization (MBL) transition of two-level quantum spin chain models with nearest-neighbor XX+YYXX+YYXX+YY interactions plus ZZZ terms. This type of problem is computationally challenging because the vector space dimension grows exponentially with the physical system size, and averaging over different configurations of the random disorder is needed to obtain relevant statistical behavior. For each eigenvalue problem, eigenvalues from different regions of the spectrum and their corresponding eigenvectors need to be computed. Traditionally, the interior eigenstates for a single eigenvalue problem are computed via the shift-and-invert Lanczos algorithm. Due to the extremely high memory footprint of the LU factorizations, this technique is not well suited for large number of spins LLL, e.g., one needs thousands of compute nodes on modern high performance computing infrastructures to go beyond L=24L = 24L=24. The matrix-free approach does not suffer from this memory bottleneck, however, its scalability is limited by a computation and communication imbalance. We present a few strategies to reduce this imbalance and to significantly enhance the scalability of the matrix-free eigensolver. To optimize the communication performance, we leverage the consistent space runtime, CSPACER, and show its efficiency in accelerating the MBL irregular communication patterns at scale compared to optimized MPI non-blocking two-sided and one-sided RMA implementation variants. The efficiency and effectiveness of the proposed algorithm is demonstrated by computing eigenstates on a massively parallel many-core high performance computer.