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arXiv:2201.11647 · Physical review. B./Physical review. B

Data-driven time propagation of quantum systems with neural networks

James Nelson, Luuk Coopmans, Graham Kells, Stefano Sanvito

Published Jul 1, 2022• 4 citations
arXivHTMLPDF

Abstract

We investigate the potential of supervised machine learning to propagate a quantum system in time. While Markovian dynamics can be learned easily, given a sufficient amount of data, non-Markovian systems are nontrivial and their description requires the memory knowledge of past states. Here we analyze the feature of such memory by taking a simple 1D Heisenberg model as many-body Hamiltonian, and construct a non-Markovian description by representing the system over the single-particle reduced density matrix. The number of past states required for this representation to reproduce the time-dependent dynamics is found to grow exponentially with the number of spins and with the density of the system spectrum. Most importantly, we demonstrate that neural networks can work as time propagators at any time in the future and that they can be concatenated in time forming an autoregression. Such neural-network autoregression can be used to generate long-time and arbitrary dense time trajectories. Finally, we investigate the time resolution needed to represent the system memory. We find two regimes: For fine memory samplings the memory needed remains constant, while longer memories are required for coarse samplings, although the total number of time steps remains constant. The boundary between these two regimes is set by the period corresponding to the highest frequency in the system spectrum, demonstrating that neural network can overcome the limitation set by the Shannon-Nyquist sampling theorem.

DOI
10.1103/physrevb.106.045402

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Conventional approaches to simulating quantum many-body dynamics produce a single trajectory: if the Hamiltonian or the initial state is changed, the computation must be re-performed. Recent efforts toward foundation models have begun to address this limitation, yet existing methods transfer across either Hamiltonians or initial states, but not both. In this work, we introduce the Universal Neural Propagator (UNP), a single, unified model that learns the functional mapping from driving protocols to time-evolution propagators. Trained in an entirely self-supervised way, a single UNP model predicts dynamics across a function space of driving protocols and an exponentially large Hilbert space of initial states simultaneously. We benchmark on a two-dimensional driven Ising model and demonstrate the UNP's accuracy and transferability across product and entangled initial states, as well as for both in- and out-of-distribution driving protocols. The UNP remains accurate at system sizes beyond exact diagonalization, and can be efficiently fine-tuned across all initial states using observable data. By shifting the object of learning from quantum states to operators, this work opens a route toward transferable simulation of driven quantum matter.
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