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arXiv:2203.04988 · Physical review. B./Physical review. B

Data-enhanced variational Monte Carlo simulations for Rydberg atom arrays

Stefanie Czischek, M. Schuyler Moss, Matthew Radzihovsky, Ejaaz Merali, Roger G. Melko

Published May 9, 2022• 22 citations
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Abstract

Rydberg atom arrays are programmable quantum simulators capable of preparing interacting qubit systems in a variety of quantum states. Due to long experimental preparation times, obtaining projective measurement data can be relatively slow for large arrays, which poses a challenge for state reconstruction methods such as tomography. Today, novel ground-state wave-function Ans\"atze like recurrent neural networks (RNNs) can be efficiently trained not only from projective measurement data, but also through Hamiltonian-guided variational Monte Carlo (VMC). In this paper, we demonstrate how pretraining modern RNNs on even small amounts of data significantly reduces the convergence time for a subsequent variational optimization of the wave function. This suggests that essentially any amount of measurements obtained from a state prepared in an experimental quantum simulator could provide significant values for neural-network-based VMC strategies.

DOI
10.1103/physrevb.105.205108

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Rydberg atom arrays are programmable quantum simulators capable of preparing interacting qubit systems in a variety of quantum states. Due to long experimental preparation times, obtaining projective measurement data can be relatively slow for large arrays, which poses a challenge for state reconstruction methods such as tomography. Today, novel ground-state wave-function Ans"atze like recurrent neural networks (RNNs) can be efficiently trained not only from projective measurement data, but also through Hamiltonian-guided variational Monte Carlo (VMC). In this paper, we demonstrate how pretraining modern RNNs on even small amounts of data significantly reduces the convergence time for a subsequent variational optimization of the wave function. This suggests that essentially any amount of measurements obtained from a state prepared in an experimental quantum simulator could provide significant values for neural-network-based VMC strategies.
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In variational Monte Carlo (VMC) calculations of NNN-site quantum systems with arbitrary all-to-all two-body interactions, evaluating the local energy generally costs O(N3)O(N^3)O(N3). We introduce a new framework that reduces this cost to O(N)O(N)O(N) for tensor network states, capable of scalable and accurate computation of real-time dynamics and ground states. As a result, we obtain accurate simulations of the adiabatic real-time protocol of a 10×1010\times1010×10 dipolar XY model realized in a Rydberg simulator [C. Chen et al., Nature 616, 691 (2023)], which was previously beyond the reach of classical simulation. Going beyond quantum experiments, we also directly perform ground state VMC to compare with the adiabatic state preparation. Our work demonstrates tensor network VMC as a powerful classical simulator for long-range quantum platforms such as Rydberg and ion-trap simulators, which are currently in urgent need of scalable classical benchmarking tools. As a separate technical contribution, we resolve the pathology of evolving from product states within of tensor network VMC.
Abstract Rydberg atom array experiments have demonstrated the ability to act as powerful quantum simulators, preparing strongly-correlated phases of matter which are challenging to study for conventional computer simulations. A key direction has been the implementation of interactions on frustrated geometries, in an effort to prepare exotic many-body states such as spin liquids and glasses. In this paper, we apply two-dimensional recurrent neural network (RNN) wave functions to study the ground states of Rydberg atom arrays on the kagome lattice. We implement an annealing scheme to find the RNN variational parameters in regions of the phase diagram where exotic phases may occur, corresponding to rough optimization landscapes. For Rydberg atom array Hamiltonians studied previously on the kagome lattice, our RNN ground states show no evidence of exotic spin liquid or emergent glassy behavior. In the latter case, we argue that the presence of a non-zero Edwards-Anderson order parameter is an artifact of the long autocorrelations times experienced with quantum Monte Carlo (QMC) simulations, and we show that autocorrelations can be systematically reduced by increasing numerical effort. This result emphasizes the utility of autoregressive models, such as RNNs, in conjunction with QMC, to explore Rydberg atom array physics on frustrated lattices and beyond.
Abstract Large language models, like transformers, have recently demonstrated immense powers in text and image generation. This success is driven by the ability to capture long-range correlations between elements in a sequence. The same feature makes the transformer a powerful wavefunction ansatz that addresses the challenge of describing correlations in simulations of qubit systems. Here we consider two-dimensional Rydberg atom arrays to demonstrate that transformers reach higher accuracies than conventional recurrent neural networks for variational ground state searches. We further introduce large, patched transformer models, which consider a sequence of large atom patches, and show that this architecture significantly accelerates the simulations. The proposed architectures reconstruct ground states with accuracies beyond state-of-the-art quantum Monte Carlo methods, allowing for the study of large Rydberg systems in different phases of matter and at phase transitions. Our high-accuracy ground state representations at reasonable computational costs promise new insights into general large-scale quantum many-body systems.
Abstract Neural-network quantum states (NQSs) offer a powerful and expressive ansatz for representing quantum many-body wave functions. However, their training via Variational Monte Carlo (VMC) methods remains challenging. It is well known that some scenarios—such as sharply peaked wave functions emerging in quantum chemistry—lead to high-variance gradient estimators hindering the effectiveness of variational optimizations. In this work we investigate a systematic strategy to tackle those sampling issues by means of adaptively tuned importance sampling. Our approach is explicitly designed to target the gradient estimator instead of the loss function, and be computationally inexpensive. We benchmarked our approach across the ground-state search of a wide variety of hamiltonians, including frustrated spin systems and ab-initio quantum chemistry. Overall, our approach can reduce the computational cost of vanilla VMC considerably, up to a factor of 100× when targeting highly peaked quantum chemistry wavefunctions.
Variational Monte Carlo (VMC) is an approach for computing ground-state wave functions that has recently become more powerful due to the introduction of neural network-based wave-function parametrizations. However, efficiently training neural wave functions to converge to an energy minimum remains a difficult problem. In this work, we analyze optimization and sampling methods used in VMC and introduce alterations to improve their performance. First, based on theoretical convergence analysis in a noiseless setting, we motivate a new optimizer that we call the Rayleigh-Gauss-Newton method, which can improve upon gradient descent and natural gradient descent to achieve superlinear convergence at no more than twice the computational cost. Second, to realize this favorable comparison in the presence of stochastic noise, we analyze the effect of sampling error on VMC parameter updates and experimentally demonstrate that it can be reduced by the parallel tempering method. In particular, we demonstrate that RGN can be made robust to energy spikes that occur when the sampler moves between metastable regions of configuration space. Finally, putting theory into practice, we apply our enhanced optimization and sampling methods to the transverse-field Ising and XXZXXZXXZ models on large lattices, yielding ground-state energy estimates with remarkably high accuracy after just 200 parameter updates.