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arXiv:2504.09813 · IEEE International Conference on Quantum Computing and Engineering (QCE)

A Practical Framework for Assessing the Performance of Observable Estimation in Quantum Simulation

Siyuan Niu, Efekan Kökcü, Sonika Johri, Anurag Ramesh, Avimita Chatterjee, David E. Bernal Neira, Daan Camps, Thomas Lubinski

Published Aug 30, 2025• 2 citations
arXivHTMLPDF

Abstract

Simulating dynamics of physical systems is a key application of quantum computing, with potential impact in fields such as condensed matter physics and quantum chemistry. However, current quantum algorithms for Hamiltonian simulation yield results that are inadequate for real use cases and suffer from lengthy execution times when implemented on near-term quantum hardware. In this work, we introduce a framework for evaluating the performance of quantum simulation algorithms, focusing on the computation of observables, such as energy expectation values. Our framework provides end-to-end demonstrations of algorithmic optimizations that utilize Pauli term groups based on$k$-commutativity, generate customized Clifford measurement circuits, and implement weighted shot distribution strategies across these groups. These demonstrations span multiple quantum execution environments, allowing us to identify critical factors influencing runtime and solution accuracy. We integrate enhancements into the QED-C Application-Oriented Benchmark suite, utilizing problem instances from the opensource HamLib collection. Our results demonstrate a$\mathbf{2 7. 1} \boldsymbol{\%}$error reduction through Pauli grouping methods, with an additional 37.6% improvement from the optimized shot distribution strategy. Our framework provides an essential tool for advancing quantum simulation performance using algorithmic optimization techniques, enabling systematic evaluation of improvements that could maximize near-term quantum computers’ capabilities and advance practical quantum utility as hardware evolves.

DOI
10.1109/qce65121.2025.00050

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Simulating dynamics of physical systems is a key application of quantum computing, with potential impact in fields such as condensed matter physics and quantum chemistry. However, current quantum algorithms for Hamiltonian simulation yield results that are inadequate for real use cases and suffer from lengthy execution times when implemented on near-term quantum hardware. In this work, we introduce a framework for evaluating the performance of quantum simulation algorithms, focusing on the computation of observables, such as energy expectation values. Our framework provides end-to-end demonstrations of algorithmic optimizations that utilize Pauli term groups based onkkk-commutativity, generate customized Clifford measurement circuits, and implement weighted shot distribution strategies across these groups. These demonstrations span multiple quantum execution environments, allowing us to identify critical factors influencing runtime and solution accuracy. We integrate enhancements into the QED-C Application-Oriented Benchmark suite, utilizing problem instances from the opensource HamLib collection. Our results demonstrate a27.1%\mathbf{2 7. 1} \boldsymbol{\%}27.1%error reduction through Pauli grouping methods, with an additional 37.6% improvement from the optimized shot distribution strategy. Our framework provides an essential tool for advancing quantum simulation performance using algorithmic optimization techniques, enabling systematic evaluation of improvements that could maximize near-term quantum computers’ capabilities and advance practical quantum utility as hardware evolves.
Accurately estimating expectation values of quantum observables with as few measurements as possible is crucial to many quantum computing applications. We introduce a framework that covers many of existing measurement strategies and introduce heuristics that can be used to enhance randomized schemes, including those based on Pauli grouping with inverse probability weighting and variants of the classical shadow algorithm. We show how to maximize information gain from such schemes, while carefully optimizing the distribution of possible measurements, and show that simple grouping algorithms can get close to, and in some cases exceed, state-of-the-art accuracy for unbiased estimation of expectation values on a standard quantum chemistry benchmark. We show how these randomized methods may be compared to more recent measurement schemes, such as shadow grouping, derandomized shadow, and overlapped grouping measurement, we show how the same strategies can be used to augment these schemes, and we demonstrate that we can reduce measurement costs by up to a factor of two by allowing Clifford measurement circuits for otherwise Clifford-less methods.
Quantum chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum circuits are essential for determining the problem size at which quantum solutions outperform classical methods. In this work, we present a novel hybrid simulation approach, forming a hybrid of a fullstate and a Clifford simulator, specifically designed to address the computational challenges associated with the time evolution of quantum chemistry Hamiltonians. Our method focuses on the efficient emulation of multi-qubit rotations, a critical component of Trotterized Hamiltonian evolution. By optimizing the representation and execution of multi-qubit operations leveraging the Pauli frame, our approach significantly reduces the computational cost of simulating quantum circuits, enabling more efficient simulations. Beyond its impact on chemistry applications, our emulation strategy has broad implications for any computational workload that relies heavily on multi-qubit rotations. By increasing the efficiency of quantum simulations, our method facilitates more accurate and cost-effective studies of complex quantum systems. We quantify the performance improvements and computational savings for this emulation strategy, and we obtain a speedup of a factor ≈18\approx 18≈18 (≈22\approx 22≈22 with MPI) for our evaluated chemistry Hamiltonians with 24 qubits. Thus, we evaluate our integration of this emulation strategy into the Intel Quantum SDK, further bridging the gap between theoretical algorithm development and practical quantum software implementations.
Simulating the time evolution of a physical system at quantum mechanical levels of detail - known as Hamiltonian Simulation (HS) - is an important and interesting problem across physics and chemistry. For this task, algorithms that run on quantum computers are known to be exponentially faster than classical algorithms; in fact, this application motivated Feynman to propose the construction of quantum computers. Nonetheless, there are challenges in reaching this performance potential. Prior work has focused on compiling circuits (quantum programs) for HS with the goal of maximizing either accuracy or gate cancellation. Our work proposes a compilation strategy that simultaneously advances both goals. At a high level, we use classical optimizations such as graph coloring and travelling salesperson to order the execution of quantum programs. Specifically, we group together mutually commuting terms in the Hamiltonian (a matrix characterizing the quantum mechanical system) to improve the accuracy of the simulation. We then rearrange the terms within each group to maximize gate cancellation in the final quantum circuit. These optimizations work together to improve HS performance and result in an average 40% reduction in circuit depth. This work advances the frontier of HS which in turn can advance physical and chemical modeling in both basic and applied sciences.
Simulating the Hamiltonian dynamics of quantum systems is one of the most promising applications of digital quantum computers. In this dissertation, we develop an understanding of quantum simulation algorithms concerning their design, analysis, implementation, and application. We implement three leading simulation algorithms, employing diverse techniques to tighten their error analyses and optimize circuit implementations. We produce concrete resource estimates for simulating a Heisenberg spin system, a problem arising in condensed matter physics that is otherwise difficult to solve on a classical computer. The resulting circuits are orders of magnitude smaller than those for the simplest classically-infeasible instances of factoring and quantum chemistry, suggesting the simulation of spin systems as a promising candidate for an early demonstration of practical quantum computation. We design new simulation algorithms by using classical randomness. We show that by simply randomizing how the terms in the Hamiltonian are ordered, one can prove stronger bounds for product formulas and thereby give more efficient quantum simulations. We also develop a classical sampler for time-dependent Hamiltonians, using which we give a simulation algorithm that substantially improves over previous approaches when the Hamiltonian varies significantly with time. We propose a general theory to analyzing product formulas, an approach to quantum simulation widely used in experimental demonstrations but whose error scaling was poorly understood. Our approach directly exploits the commutativity of Hamiltonian, overcoming the limitations of prior error analyses. We prove new speedups of product formulas for simulating many quantum systems, including simulations of nearest-neighbor lattice systems, second-quantized plane-wave electronic structure, kkk-local Hamiltonians, rapidly decaying power-law interactions, and clustered Hamiltonians, nearly matching or even outperforming the best previous results in quantum simulation. We accompany our analysis with numerical calculation, which suggests that the bounds also have nearly tight constant prefactors. We identify applications of quantum simulation to designing other quantum algorithms and improving quantum Monte Carlo methods. We develop an algorithmic framework ``quantum singular value transformation'' using techniques from quantum simulation and apply it to implement principal component regression. We also apply our new analysis of product formulas and obtain improved quantum Monte Carlo simulations of the transverse field Ising model and quantum ferromagnets.
Quantum Hamiltonian simulation is one of the most promising applications of quantum computing and forms the basis for many quantum algorithms. Benchmarking them is an important gauge of progress in quantum computing technology. We present a methodology and software framework to evaluate various facets of the performance of gate-based quantum computers on Trotterized quantum Hamiltonian evolution. We propose three distinct modes for benchmarking: (i) comparing simulation on a real device to that on a noiseless classical simulator, (ii) comparing simulation on a real device with exact diagonalization results, and (iii) using scalable mirror circuit techniques to assess hardware performance in scenarios beyond classical simulation methods. We demonstrate this framework on five Hamiltonian models from the HamLib library: the Fermi and Bose-Hubbard models, the transverse field Ising model, the Heisenberg model, and the Max3SAT problem. Experiments were conducted using Qiskit's Aer simulator, BlueQubit's CPU cluster and GPU simulators, and IBM's quantum hardware. Our framework, extendable to other Hamiltonians, provides comprehensive performance profiles that reveal hardware and algorithmic limitations and measure both fidelity and execution times, identifying crossover points where quantum hardware outperforms CPU/GPU simulators.
Quantum computing has emerged as a transformative paradigm capable of solving complex computational problems that are intractable for classical computers. Central to the advancement of this technology is the development of efficient quantum algorithms and high fidelity simulations that enable the design, testing, and optimization of quantum solutions before deployment on physical hardware. This study focuses on the design and implementation of quantum algorithms tailored for solving a variety of quantum problems, including quantum chemistry, optimization, and cryptography. Using state of the art simulation platforms such as Qiskit, Cirq, and Pennylane, algorithm performance was evaluated in terms of accuracy, execution time, scalability, and resilience to noise. Benchmarks demonstrate that algorithms such as the Variational Quantum Eigensolver (VQE) and Quantum Approximate Optimization Algorithm (QAOA) achieve significant speedups in problem specific domains, while hybrid quantum–classical methods provide robust pathways for near term quantum advantage. Simulation results reveal that algorithmic efficiency can be significantly improved through optimized circuit depth, qubit connectivity mapping, and advanced error mitigation techniques. The findings highlight the potential of simulation driven quantum algorithm development in accelerating the practical realization of quantum computing applications across disciplines such as materials discovery, molecular modeling, secure communications, and complex optimization tasks.