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arXiv:2212.03843

Trotter Errors and the Emergence of Chaos in Quantum Simulation

Kevin W. Kuper, Jon Pajaud, Karthik Chinni, Pablo M. Poggi, Poul Jessen

Published Dec 7, 2022• 0 citations
arXivHTMLPDF

Abstract

As noisy intermediate-scale quantum (NISQ) processors increase in size and complexity, their use as general purpose quantum simulators will rely on algorithms based on the Trotter-Suzuki expansion. We run quantum simulations on a small, highly accurate quantum processor, and show how one can optimize simulation accuracy by balancing algorithmic (Trotter) errors against native errors specific to the quantum hardware at hand. We further study the interplay between native errors, Trotter errors, and the emergence of chaos as seen in measurements of a time averaged fidelity-out-of-time-ordered-correlator

DOI
10.48550/arxiv.2212.03843

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Although the simulation of quantum chemistry is one of the most anticipated applications of quantum computing, the scaling of known upper bounds on the complexity of these algorithms is daunting. Prior work has bounded errors due to discretization of the time evolution (known as ``Trotterization'') in terms of the norm of the error operator and analyzed scaling with respect to the number of spin orbitals. However, we find that these error bounds can be loose by up to 16 orders of magnitude for some molecules. Furthermore, numerical results for small systems fail to reveal any clear correlation between ground-state error and number of spin orbitals. We instead argue that chemical properties, such as the maximum nuclear charge in a molecule and the filling fraction of orbitals, can be decisive for determining the cost of a quantum simulation. Our analysis motivates several strategies to use classical processing to further reduce the required Trotter step size and estimate the necessary number of steps, without requiring additional quantum resources. Finally, we demonstrate improved methods for state preparation techniques which are asymptotically superior to proposals in the simulation literature.
Digital quantum simulation relies on Trotterization to discretize time evolution into elementary quantum gates. On current quantum processors with notable gate imperfections, there is a critical trade-off between improved accuracy for finer time steps, and increased error rate on account of the larger circuit depth. We present an adaptive Trotterization algorithm to cope with time dependent Hamiltonians, where we propose a concept of piecewise "conserved" quantities to estimate errors in the time evolution between two (nearby) points in time; these allow us to bound the errors accumulated over the full simulation period. They reduce to standard conservation laws in the case of time independent Hamiltonians, for which we first developed an adaptive Trotterization scheme [H. Zhao et al., Making Trotterization adaptive and energy-self-correcting for NISQ devices and beyond, PRX Quantum 4, 030319 (2023).2691-339910.1103/PRXQuantum.4.030319]. We validate the algorithm for a time dependent quantum spin chain, demonstrating that it can outperform the conventional Trotter algorithm with a fixed step size at a controlled error.
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Quantum simulation promises to address many challenges in fields ranging from quantum chemistry to material science and high-energy physics, and could be implemented in noisy intermediate-scale quantum devices. A challenge in building good digital quantum simulators is the fidelity of the engineered dynamics given a finite set of elementary operations. Here we present a framework for optimizing the order of operations based on a geometric picture, thus abstracting from the operation details and achieving computational efficiency. Based on this geometric framework, we provide two alternative second-order Trotter expansions: one with optimal fidelity at a short timescale, and the second robust at a long timescale. Thanks to the improved fidelity at different timescales, the two expansions we introduce can form the basis for experimental-constrained digital quantum simulation.