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arXiv:2602.22349

Numerical Experiments with Parameter Setting of Trotterized Quantum Phase Estimation for Quantum Hamiltonian Ground State Computation

Elijah Pelofske, Stephan Eidenbenz

quant-phcond-mat.dis-nnmath.NASubmitted Feb 25, 2026• Announced Feb 27, 2026• 0 citations• Revised Aug 15, 2026 (v3)
v1 · Feb 25, 2026v2 · Jul 9, 2026v3 · Aug 15, 2026
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Abstract

We numerically investigate quantum circuit elementary-gate level instantiations of the standard Quantum Phase Estimation (QPE) algorithm for the task of computing the ground-state energy of a quantum magnet; the disordered fully-connected quantum Heisenberg spin glass model. We consider (classical simulations of) QPE circuit computations on relatively small quantum Hamiltonians ($3$ qubits) with up to $10$ phase bits of precision, using up to Trotter order $10$. We systematically study the inputs of QPE, specifically time evolution, Trotter order, Trotter steps, and initial state, and illustrate how these inputs practically determine how QPE operates. From this we outline a coherent set of quantum algorithm input and tuning guidelines. One of the notable properties we characterize is that QPE sampling of the optimal digitized phase converges to a fixed rate. This results in strong diminishing returns of optimal phase sampling rates which can occur when the Trotter error is surprisingly high.

Related papers

Effects of Trotter Error, Digitization Error, and Initial State Overlap on Tapered Quantum Phase Estimation for Minimum Eigenvalue Computation

Elijah Pelofske, Stephan Eidenbenz

We numerically implement full quantum circuits of optimal tapered Quantum Phase Estimation (in the form of an implementable approximate bandwidth-limited DPSS taper) for the purpose of minimum eigenvalue computation, where the Hamiltonian time-evolution unitary is implemented using standard Trotterization, and the taper state is constructed using an optimized bandwidth-limited taper. We illustrate, on representative quantum Hamiltonians, with tractable exact classical numerical quantum circuit simulations, how tapered QPE performs with respect to optimal phase sampling rate, absolute error, Shannon entropy of the optimal phase distribution, when the tQPE algorithm parameters are changed. Those algorithm parameters are Trotter error, finite sampling, imperfect initial states, total evolution time, and digitization error (number of phase qubits). The reported numerical experiments include up to $\ell=10$ phase qubits of precision with $m=3$ additional phase-register error suppression qubits, on a $4$-qubit Heisenberg quantum magnet model Hamiltonian, using up to 12th-order Trotterization. We numerically show i) the steady-state optimal phase sampling rate is determined by the initial state overlap with the ground-state, ii) with respect to phase sampling probability, or overall eigenvalue sampling error rate, there is no strong evolution time dependence for tQPE unless there is high Trotter error, iii) the approximated time-evolution unitaries in tQPE, like in standard QPE, can result in substantial ringing, which leads to non-physical eigenvalue estimates.

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VQE as Initial State Preparation for QPE on Heisenberg Spin-Glass Hamiltonians

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We propose an analysis of the Quantum Phase Estimation (QPE) algorithm applied to many-electron systems by investigating its free parameters such as the time step, number of phase qubits, initial state preparation, number of measurement shots, and other parameters related to the unitary operators implementation. A deep understanding of these parameters and their impact on QPE probability of success and precision of the results is important to pave the way towards more automation of QPE applied to predictive computational chemistry and material science. We here explicit a constructive method to set the QPE free parameters for ground energy estimation and ground state projection, gathering disseminated results from previous works, refining these results and developing new conditions for achieving target performance. We detail the impact of the QPE `blurring function', related to discretization effects, and propose a method to overcome corresponding pathologies. We finally demonstrate that, using the conditions gathered here, the complexity of the Trotterized version of QPE tends to depend mostly on physical system properties and weakly on the number of phase qubits. Various numerical results illustrate the impact of QPE free parameters on success probability and discretization effects. The impact of Trotterization and other features on the precision of the results are illustrated by first numerical simulations on the H2 molecule, that allows us to derive useful insights.

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Minimizing Trotter Approximation Error in Quantum Phase Estimation Using Genetic Algorithm

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A key application of quantum computing is solving the electronic problem using Quantum Phase Estimation (QPE). The Trotter Approximation (TA) is one of the techniques used in QPE for encoding the Hamiltonian on a quantum computer. In TA, a Hamiltonian is partitioned into easily diagonalizable fragments. However, there is an error introduced in the unitary evolution operator when TA is applied. Different partitionings of a Hamiltonian and the ordering of the fragments yield different TA errors. In this work, we propose a novel two-step algorithm to obtain a near-optimal ordering for a given partitioning of a Hamiltonian. We find that when we use the Qubit-Wise Commuting partitioning method for the electronic Hamiltonian of molecule$H_{2}$, our algorithm is approximately 6 times faster than evaluating all possible orderings exhaustively.

IEEE International Conference on Quantum Computing and Engineering (QCE)•Sep 15, 2024•0 citations

Estimating Trotter Approximation Errors to Optimize Hamiltonian Partitioning for Lower Eigenvalue Errors

Mehendale, Shashank G., Luis Á. Martínez-Martínez, Prathami Divakar Kamath +1 more

Trotter approximation in conjunction with Quantum Phase Estimation can be used to extract eigen-energies of a many-body Hamiltonian on a quantum computer. There were several ways proposed to assess the quality of this approximation based on estimating the norm of the difference between the exact and approximate evolution operators. Here, we explore how different error estimators correlate with the true error in the ground state energy due to Trotter approximation. For a set of small molecules we calculate these exact error in ground-state electronic energies due to the second-order Trotter approximation. Comparison of these errors with previously used upper bounds show correlation less than 0.4 across various Hamiltonian partitionings. On the other and, building the Trotter approximation error estimation based on perturbation theory up to a second order in the time-step for eigenvalues provides estimates with very good correlations with the exact Trotter approximation errors. These findings highlight the non-faithful character of norm-based estimations for prediction of a Trotter-based eigenvalue estimation performance and the need of alternative estimators. The developed perturbative estimates can be used for practical time-step and Hamiltonian partitioning selection protocols, which are needed for an accurate assessment of quantum resources.

arXiv:2312.13282•Dec 20, 2023•2 citations
We numerically investigate quantum circuit elementary-gate level instantiations of the standard Quantum Phase Estimation (QPE) algorithm for the task of computing the ground-state energy of a quantum magnet; the disordered fully-connected quantum Heisenberg spin glass model. We consider (classical simulations of) QPE circuit computations on relatively small quantum Hamiltonians (333 qubits) with up to 101010 phase bits of precision, using up to Trotter order 101010. We systematically study the inputs of QPE, specifically time evolution, Trotter order, Trotter steps, and initial state, and illustrate how these inputs practically determine how QPE operates. From this we outline a coherent set of quantum algorithm input and tuning guidelines. One of the notable properties we characterize is that QPE sampling of the optimal digitized phase converges to a fixed rate. This results in strong diminishing returns of optimal phase sampling rates which can occur when the Trotter error is surprisingly high.
We numerically implement full quantum circuits of optimal tapered Quantum Phase Estimation (in the form of an implementable approximate bandwidth-limited DPSS taper) for the purpose of minimum eigenvalue computation, where the Hamiltonian time-evolution unitary is implemented using standard Trotterization, and the taper state is constructed using an optimized bandwidth-limited taper. We illustrate, on representative quantum Hamiltonians, with tractable exact classical numerical quantum circuit simulations, how tapered QPE performs with respect to optimal phase sampling rate, absolute error, Shannon entropy of the optimal phase distribution, when the tQPE algorithm parameters are changed. Those algorithm parameters are Trotter error, finite sampling, imperfect initial states, total evolution time, and digitization error (number of phase qubits). The reported numerical experiments include up to ℓ=10\ell=10ℓ=10 phase qubits of precision with m=3m=3m=3 additional phase-register error suppression qubits, on a 444-qubit Heisenberg quantum magnet model Hamiltonian, using up to 12th-order Trotterization. We numerically show i) the steady-state optimal phase sampling rate is determined by the initial state overlap with the ground-state, ii) with respect to phase sampling probability, or overall eigenvalue sampling error rate, there is no strong evolution time dependence for tQPE unless there is high Trotter error, iii) the approximated time-evolution unitaries in tQPE, like in standard QPE, can result in substantial ringing, which leads to non-physical eigenvalue estimates.
Quantum Phase Estimation (QPE) is the quantum algorithmic workhorse for computing ground state energies of quantum Hamiltonians with quantum computers. Ground state energy calculation of physical systems is perhaps the most promising use case for quantum computing in terms of scientific and commercial value with a plausible path to outperformance of classical alternatives. This path, however, hinges on the availability of initial states for QPE with significant overlap with the true ground state. Using extensive (classical) numerical computations, we study whether the NISQ-era algorithm VQE (Variational Quantum Eigensolver) could be used to efficiently prepare high-overlap states of disordered fully-connected anisotropic Heisenberg spin glass quantum Hamiltonians with up to 151515 qubits. We find that (i) -- consistent with widely held, but rarely numerically illustrated beliefs -- VQE is generally unable to efficiently converge to the ground state for our Hamiltonians, which is a well-known issue with VQE due to a variety of factors including vanishing gradients and local minima; (ii) low energy states do not necessarily have large ground-state overlap, but there is typically a correlation between the two measures; (iii) adding more than three layers to the VQE ansatz neither improves overlap nor the energies found; and (iv) the best-found overlap scaling as a function of the Hamiltonian system size is not strongly exponentially decreasing, suggesting potential for VQE to be a heuristic state preparation algorithm for QPE.
We propose an analysis of the Quantum Phase Estimation (QPE) algorithm applied to many-electron systems by investigating its free parameters such as the time step, number of phase qubits, initial state preparation, number of measurement shots, and other parameters related to the unitary operators implementation. A deep understanding of these parameters and their impact on QPE probability of success and precision of the results is important to pave the way towards more automation of QPE applied to predictive computational chemistry and material science. We here explicit a constructive method to set the QPE free parameters for ground energy estimation and ground state projection, gathering disseminated results from previous works, refining these results and developing new conditions for achieving target performance. We detail the impact of the QPE `blurring function', related to discretization effects, and propose a method to overcome corresponding pathologies. We finally demonstrate that, using the conditions gathered here, the complexity of the Trotterized version of QPE tends to depend mostly on physical system properties and weakly on the number of phase qubits. Various numerical results illustrate the impact of QPE free parameters on success probability and discretization effects. The impact of Trotterization and other features on the precision of the results are illustrated by first numerical simulations on the H2 molecule, that allows us to derive useful insights.
Quantum phase estimation (QPE) is a central algorithmic primitive that estimates eigenvalues of a Hamiltonian up to precision εεε in Heisenberg-limited time T=Θ(1/ε)T=Θ(1/ε)T=Θ(1/ε). Standard gate-based implementations of QPE require deep controlled time-evolution circuits and are not native to analog hardware. Here, we present a simple adiabatic protocol for QPE that achieves (up to logarithmic factors) the optimal Heisenberg-limited scaling T=O(1εlog⁡(δ−1))T = O\left( \frac{1}ε \log\left(δ^{-1}\right)\right)T=O(ε1​log(δ−1)) in both the precision εεε and failure probability δδδ. By encoding eigenvalues in populations of computational basis states rather than complex phases, our approach is naturally robust against certain dephasing errors. The adiabatic protocol only requires the ability to couple a single ancilla qubit to the system Hamiltonian as well as pairwise couplings within the ancilla register.
A key application of quantum computing is solving the electronic problem using Quantum Phase Estimation (QPE). The Trotter Approximation (TA) is one of the techniques used in QPE for encoding the Hamiltonian on a quantum computer. In TA, a Hamiltonian is partitioned into easily diagonalizable fragments. However, there is an error introduced in the unitary evolution operator when TA is applied. Different partitionings of a Hamiltonian and the ordering of the fragments yield different TA errors. In this work, we propose a novel two-step algorithm to obtain a near-optimal ordering for a given partitioning of a Hamiltonian. We find that when we use the Qubit-Wise Commuting partitioning method for the electronic Hamiltonian of moleculeH2H_{2}H2​, our algorithm is approximately 6 times faster than evaluating all possible orderings exhaustively.
Trotter approximation in conjunction with Quantum Phase Estimation can be used to extract eigen-energies of a many-body Hamiltonian on a quantum computer. There were several ways proposed to assess the quality of this approximation based on estimating the norm of the difference between the exact and approximate evolution operators. Here, we explore how different error estimators correlate with the true error in the ground state energy due to Trotter approximation. For a set of small molecules we calculate these exact error in ground-state electronic energies due to the second-order Trotter approximation. Comparison of these errors with previously used upper bounds show correlation less than 0.4 across various Hamiltonian partitionings. On the other and, building the Trotter approximation error estimation based on perturbation theory up to a second order in the time-step for eigenvalues provides estimates with very good correlations with the exact Trotter approximation errors. These findings highlight the non-faithful character of norm-based estimations for prediction of a Trotter-based eigenvalue estimation performance and the need of alternative estimators. The developed perturbative estimates can be used for practical time-step and Hamiltonian partitioning selection protocols, which are needed for an accurate assessment of quantum resources.