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arXiv:2603.22778 · PRX Quantum

Enabling Chemically Accurate Quantum Phase Estimation in the Early Fault-Tolerant Regime

Shota Kanasugi, Riki Toshio, Kazunori Maruyama, Hirotaka Oshima

quant-phSubmitted Mar 24, 2026• Announced Mar 25, 2026• 0 citations
v1 · Mar 24, 2026v2 · Mar 30, 2026
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Abstract

Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE) on fault-tolerant quantum computing (FTQC) devices. Existing resource estimates for typical FTQC architectures suggest that such calculations demand millions of physical qubits, thereby placing them beyond the reach of near-term devices. Here, we investigate the feasibility of performing QPE for chemically relevant molecular systems in an early-FTQC regime, characterized by partial fault tolerance, constrained qubit budgets, and limited circuit depth. Our framework is based on single-ancilla, Trotter-based QPE implementations combined with partially randomized time evolution. Within this framework, we develop a novel Hamiltonian optimization strategy, termed unitary weight concentration, that reduces algorithmic cost by reshaping linear-combination-of-unitaries representations. Applying this framework to active-space models of iron-sulfur clusters, cytochrome P450 active sites, and CO$_2$-utilization catalysts, we perform end-to-end resource estimation using the latest version of the space-time efficient analog rotation (STAR) architecture. Our results indicate that ground-state energy estimation for active spaces of approximately 20 to 50 spatial orbitals, well beyond the reach of classical full configuration interaction, is achievable using $\sim 10^5$ physical qubits, with runtimes on the order of days to weeks. These findings demonstrate that while full-fledged fault-tolerant quantum computers will be required for even larger molecular simulations, chemically meaningful quantum chemistry problems are already within reach in an experimentally relevant, early-FTQC regime.

Comments
43 pages, 10 figures

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Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE) on fault-tolerant quantum computing (FTQC) devices. Existing resource estimates for typical FTQC architectures suggest that such calculations demand millions of physical qubits, thereby placing them beyond the reach of near-term devices. Here, we investigate the feasibility of performing QPE for chemically relevant molecular systems in an early-FTQC regime, characterized by partial fault tolerance, constrained qubit budgets, and limited circuit depth. Our framework is based on single-ancilla, Trotter-based QPE implementations combined with partially randomized time evolution. Within this framework, we develop a novel Hamiltonian optimization strategy, termed unitary weight concentration, that reduces algorithmic cost by reshaping linear-combination-of-unitaries representations. Applying this framework to active-space models of iron-sulfur clusters, cytochrome P450 active sites, and CO2_22​-utilization catalysts, we perform end-to-end resource estimation using the latest version of the space-time efficient analog rotation (STAR) architecture. Our results indicate that ground-state energy estimation for active spaces of approximately 20 to 50 spatial orbitals, well beyond the reach of classical full configuration interaction, is achievable using ∼105\sim 10^5∼105 physical qubits, with runtimes on the order of days to weeks. These findings demonstrate that while full-fledged fault-tolerant quantum computers will be required for even larger molecular simulations, chemically meaningful quantum chemistry problems are already within reach in an experimentally relevant, early-FTQC regime.
We compare several quantum phase estimation (QPE) protocols intended for early fault-tolerant (EFT) quantum computers in the context of models of their implementations on a surface code architecture. We estimate the logical and physical resources required to use these protocols to calculate the ground-state energy of molecular hydrogen in a minimal basis with error below ${10}^{\ensuremath{-}3}$ atomic units, in the presence of depolarizing logical errors. Accounting for the overhead of rotation synthesis and magic state distillation, we find that the total TTT-gate counts do not vary significantly among the EFT QPE protocols at fixed state overlap. In addition to reducing the number of ancilla qubits and circuit depth, the noise robustness of the EFT protocols can be leveraged to reduce resource requirements below those of textbook QPE, realizing an approximately 300-fold reduction in aggregate computational volume in some cases. We also compare resource requirements for QPE on Trotterized time evolution and qubitized walk operators, for this same minimal exemplar. We estimate the costs of these two approaches to be comparable, with the Trotter approach requiring slightly fewer physical qubits and the qubitized approach requiring slightly fewer code cycles. Even so, our estimates are well beyond the scale of existing early fault-tolerance demonstrations.
Partially fault-tolerant quantum computing (FTQC) has recently emerged as a promising approach for the execution of megaquop-scale circuits with millions of logical operations. In this work, we demonstrate the strengths and the limitations of this approach by conducting quantum resource estimation (QRE) of the space--time-efficient analog rotation (STAR) architecture using realistic hardware specifications for superconducting processors, and compare it against the QRE of the full FTQC architecture. We show how the performance of the STAR architecture's protocols is affected by hardware improvements. We also reduce the space requirements for partial FTQC by developing a procedure leveraging code growth to decrease the size of a factory producing analog rotation states. Our results reveal a non-trivial dependence of the optimal pre-growth code distance on the rotation angle with respect to post-growth infidelity. Further, we analyze space--time trade-offs between the factory size and the error-mitigation overhead, and observe that in an application-agnostic setting, there is a Goldilocks zone for circuits in the regime of roughly 10510^5105--10610^6106 small-angle rotation gates. We show that quantum simulation of 2D Fermi--Hubbard model systems is a particularly well-suited application for the STAR architecture, requiring only hundreds of thousands of physical qubits and runtimes on the order of minutes for modest system sizes. Due to its favourable algorithmic scaling to larger system sizes, utility-scale simulation of the 2D Fermi--Hubbard model could potentially be attained using partial FTQC.
We compare several quantum phase estimation (QPE) protocols intended for early fault-tolerant quantum computers (EFTQCs) in the context of models of their implementations on a surface code architecture. We estimate the logical and physical resources required to use these protocols to calculate the ground state energy of molecular hydrogen in a minimal basis with error below 10−310^{-3}10−3 atomic units in the presence of depolarizing logical errors. Accounting for the overhead of rotation synthesis and magic state distillation, we find that the total TTT-gate counts do not vary significantly among the EFT QPE protocols at fixed state overlap. In addition to reducing the number of ancilla qubits and circuit depth, the noise robustness of the EFT protocols can be leveraged to reduce resource requirements below those of textbook QPE, realizing approximately a 300-fold reduction in computational volume in some cases. Even so, our estimates are well beyond the scale of existing early fault-tolerance demonstrations.
Achieving quantum speedups in practical tasks remains challenging for current noisy intermediate-scale quantum (NISQ) devices. These devices always encounter significant obstacles such as inevitable physical errors and the limited scalability of current near-term algorithms. Meanwhile, assuming a typical architecture for fault-tolerant quantum computing (FTQC), realistic applications inevitably require a vast number of qubits, typically exceeding 10 6 , which seems far beyond near-term realization. In this work, to bridge the gap between the NISQ and FTQC eras, we propose an alternative approach to achieve practical quantum advantages on early-FTQC devices. Our framework is based on partially fault-tolerant logical operations to minimize spatial overhead and avoids the costly distillation techniques typically required for executing non-Clifford gates. To this end, we develop a space-time efficient state preparation protocol to generate an ancillary non-Clifford state consumed for implementing an analog rotation gate with an arbitrary small angle θ and a remarkably low worst-case error rate below O ( | θ | p ph ) , where p ph is the physical error rate. Furthermore, we propose several error suppression schemes tailored to our preparation protocol, which are essential to minimize the overhead for mitigating errors. Based on this framework, we present several promising applications that leverage the potential of our framework, including the Trotter simulation and quantum phase estimation (QPE). Notably, we demonstrate that our framework allows us to perform the QPE for an ( 8 × 8 ) -site Hubbard model with fewer than 6.8 × 10 4 qubits and an execution time of 10.6 days (or 14 min with full parallelization) under p ph = 10 − 4 , which is significantly faster than recent classical estimation with tensor network techniques (density matrix renormalization group and projected entangled pair states).
Quantum computers are anticipated to provide computational advantages over classical devices for specific classes of problems.In quantum chemistry, such an advantage can be achieved on fault-tolerant quantum computers (FTQCs) using quantum phase estimation (QPE), which can, in principle, provide accurate electronic energies with polynomial scaling.However, the practical success of QPE and related algorithms critically depends on the availability of high-quality initial quantum states with sufficient overlap with the target eigenstates.Moreover, even FTQCs are expected to be limited in size and total computational resources for the foreseeable future, restricting quantum calculations to reduced subspaces and allowing only a partial treatment of electronic correlation.For chemically meaningful predictions, the remaining correlation effects must therefore be recovered through post-processing.
In this review, we give an overview of the proposed applications in the early-FTQC (EFTQC) era. Starting from the error correction architecture for EFTQC device, we first review the recently developed space-time efficient analogue rotation (STAR) architecture \cite{akahoshiPartiallyFaultTolerantQuantum2024}, which is a partially fault-tolerant error correction architecture. Then, we review the requirements of an EFTQC algorithm. In particular, the class of ground state energy estimation (GSEE) algorithm known as the statistical phase estimation algorithm (SPE) is studied. We especially cast our attention on two SPE-type algorithms, the step-function filter-based variant by Lin and Tong (LT22) \cite{Lin:2021rwb} and Gaussian Filter \cite{Wang:2022gxu}. Based on the latter, we introduce the Gaussian Fitting algorithm, which uses an alternative post-processing procedure compared to \cite{Wang:2022gxu}. Finally, we systematically simulate the aforementioned algorithms and Variational Quantum Eigensolver (VQE) using the 1-uCJ ansatz with different shot counts. Most importantly, we perform noisy simulations based on the STAR architecture. We find that for estimating the ground state energy of the 4-qubit H2H_2H2​ Hamiltonian in the STO-3G basis, SPE becomes more advantageous over VQE when the physical error rate is sufficiently low.