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Fast Time-Evolution of Matrix-Product States using the QR decomposition

Jakob Unfried, Johannes Hauschild, Frank Pollmann

Published Dec 16, 2022• 0 citations
Publisher

Abstract

We propose and benchmark a modified time evolution block decimation (TEBD) algorithm that uses a truncation scheme based on the QR decomposition instead of the singular value decomposition (SVD). The modification reduces the scaling with the dimension of the physical Hilbert space d from d3 down to d2. Moreover, the QR decomposition has a lower computational complexity than the SVD and allows for highly efficient implementations on GPU hardware. In a benchmark simulation of a global quench in a quantum clock model, we observe a speedup of up to three orders of magnitude comparing QR and SVD based updates on an A100 GPU.

DOI
10.5281/zenodo.7446485

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We propose and benchmark a modified time evolution block decimation (TEBD) algorithm that uses a truncation scheme based on the QR decomposition instead of the singular value decomposition (SVD). The modification reduces the scaling with the dimension of the physical Hilbert space d from d3 down to d2. Moreover, the QR decomposition has a lower computational complexity than the SVD and allows for highly efficient implementations on GPU hardware. In a benchmark simulation of a global quench in a quantum clock model, we observe a speedup of up to three orders of magnitude comparing QR and SVD based updates on an A100 GPU.
We propose and benchmark a modified time-evolving block decimation algorithm that uses a truncation scheme based on the QR decomposition instead of the singular value decomposition (SVD). The modification reduces the scaling with the dimension of the physical Hilbert space ddd from d3{d}^{3}d3 down to d2{d}^{2}d2. Moreover, the QR decomposition has a lower computational complexity than the SVD and allows for highly efficient implementations on GPU hardware. In a benchmark simulation of a global quench in a quantum clock model, we observe a speedup of up to three orders of magnitude comparing QR and SVD based updates on an A100 GPU.
When the amount of entanglement in a quantum system is limited, the relevant dynamics of the system is restricted to a very small part of the state space. When restricted to this subspace the description of the system becomes efficient in the system size. A class of algorithms, exemplified by the time-evolving block-decimation (TEBD) algorithm, make use of this observation by selecting the relevant subspace through a decimation technique relying on the singular value decomposition (SVD). In these algorithms, the complexity of each time-evolution step is dominated by the SVD. Here we show that, by applying a randomized version of the SVD routine (RRSVD), the power law governing the computational complexity of TEBD is lowered by one degree, resulting in a considerable speed-up. We exemplify the potential gains in efficiency at the hand of some real world examples to which TEBD can be successfully applied and demonstrate that for those systems RRSVD delivers results as accurate as state-of-the-art deterministic SVD routines.
We adapt the time-evolving block decimation (TEBD) algorithm, originally devised to simulate the dynamics of one-dimensional quantum systems, to simulate the time evolution of nonequilibrium stochastic systems. We describe this method in detail; a system's probability distribution is represented by a matrix product state (MPS) of finite dimension and then its time evolution is efficiently simulated by repeatedly updating and approximately refactorizing this representation. We examine the use of MPS as an approximation method, looking at parallels between the interpretations of applying it to quantum state vectors and probability distributions. In the context of stochastic systems we consider two types of factorization for use in the TEBD algorithm: non-negative matrix factorization (NMF), which ensures that the approximate probability distribution is manifestly non-negative, and the singular value decomposition (SVD). Comparing these factorizations, we find the accuracy of the SVD to be substantially greater than current NMF algorithms. We then apply TEBD to simulate the totally asymmetric simple exclusion process (TASEP) for systems of up to hundreds of lattice sites in size. Using exact analytic results for the TASEP steady state, we find that TEBD reproduces this state such that the error in calculating expectation values can be made negligible even when severely compressing the description of the system by restricting the dimension of the MPS to be very small. Out of the steady state we show for specific observables that expectation values converge as the dimension of the MPS is increased to a moderate size.
We introduce a simple yet significant improvement to the time-evolving block decimation (TEBD) tensor network algorithm for simulating the time dynamics of strongly correlated one-dimensional (1D) mixed quantum states. The efficiency of 1D tensor network methods stems from using a product of matrices to express either: the coefficients of a wavefunction, yielding a matrix product state (MPS); or the expectation values of a density matrix, yielding a matrix product density operator (MPDO). To avoid exponential computational costs, TEBD truncates the matrix dimension while simulating the time evolution. However, when truncating an MPDO, TEBD does not favor the likely more important low-weight expectation values, such as \langle c_i^\dagger c_j \rangle ⟨ c i † c j ⟩ , over the exponentially many high-weight expectation values, such as \langle c_{i_1}^\dagger c^\dagger_{i_2} \cdots c_{i_n} \rangle ⟨ c i 1 † c i 2 † ⋯ c i n ⟩ of weight n n , despite the critical importance of the low-weight expectation values. Motivated by this shortcoming, we propose a reweighted TEBD (rTEBD) algorithm that deprioritizes high-weight expectation values by a factor of \gamma^{-n} γ − n during the truncation. This modification makes rTEBD significantly more accurate than the TEBD time-dependent simulation of an MPDO, and competitive with and sometimes better than TEBD using MPS. Furthermore, by prioritizing low-weight expectation values, rTEBD preserves conserved quantities to high precision.
An algorithm for the simulation of the evolution of slightly entangled quantum states has been recently proposed as a tool to study time-dependent phenomena in one-dimensional quantum systems. Its key feature is a time-evolving block-decimation (TEBD) procedure to identify and dynamically update the relevant, conveniently small, subregion of the otherwise exponentially large Hilbert space. Potential applications of the TEBD algorithm are the simulation of time-dependent Hamiltonians, transport in quantum systems far from equilibrium and dissipative quantum mechanics. In this paper we translate the TEBD algorithm into the language of matrix product states in order to both highlight and exploit its resemblances to the widely used density-matrix renormalization-group (DMRG) algorithms. The TEBD algorithm, being based on updating a matrix product state in time, is very accessible to the DMRG community and it can be enhanced by using well-known DMRG techniques, for instance in the event of good quantum numbers. More importantly, we show how it can be simply incorporated into existing DMRG implementations to produce a remarkably effective and versatile ‘adaptive time-dependent DMRG’ variant, that we also test and compare to previous proposals.
Accurately simulating the non-Markovian dynamics of open quantum systems remains a significant challenge. While the recently proposed time-evolving matrix product operator (TEMPO) algorithm based on path integrals successfully circumvents the exponential scaling associated with memory length, its reliance on layer-by-layer tensor contractions and compressions leads to steep scaling with respect to the system Hilbert space dimension. In this work, we introduce the effective Hamiltonian-based TEMPO (EH-TEMPO) algorithm, which reformulates the calculation of the Feynman-Vernon influence functional as an imaginary time evolution governed by an effective Hamiltonian. We demonstrate that this effective Hamiltonian admits a highly compact matrix product operator representation, enabling substantial compression with negligible loss of accuracy. Combining a one-shot global evolution with a backward retrieval approach, EH-TEMPO significantly reduces algorithmic complexity and is naturally suited for GPU acceleration. We benchmark the method by simulating the energy transfer dynamics in the 7-site Fenna-Matthews-Olson complex model and 4-site perylene bisimide model. The results demonstrate that EH-TEMPO achieves numerically exact accuracy with superior efficiency, delivering speedups of up to 17.5× on GPU hardware compared to standard CPU implementations.