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arXiv:2604.14921

Split-Evolution Quantum Phase Estimation for Particle-Conserving Hamiltonians

Megan Cerys Rowe, Carlo A. Gaggioli, Ludmila Szulakowska, David Muñoz Ramo, David Zsolt Manrique

quant-phphysics.comp-phSubmitted Apr 16, 2026• Announced Apr 17, 2026• 0 citations• Revised Jun 10, 2026 (v2)
v1 · Apr 16, 2026v2 · Jun 10, 2026
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Abstract

We present a hardware demonstration and resource analysis of split-evolution quantum phase estimation (SE-QPE) on a Quantinuum System Model H2 quantum computer. SE-QPE is a modification to canonical QPE for particle-conserving Hamiltonians in which controlled time evolution is replaced by CSWAP-based interference between a target register and a reference register. For factorizations of time evolution with a shared eigenbasis, SE-QPE preserves the phase-register outcome distribution of canonical QPE and, unlike with compute--uncompute substitutions, it remains compatible with non-exact eigenstates. The substitution removes controlled-simulation overhead and enables parallel evolution on two registers, reducing the depth of each phase-kickback block. Resource analysis for Trotterized double-factorized chemistry Hamiltonians shows that the substitution becomes increasingly favorable at higher phase powers and combining QPE and SE-QPE implementations can be a useful option. Over a range of FeMoco active spaces, SE-QPE reduces time evolution resources, with asymptotic reductions of about 33% in CX count, 25% in $T$ count, and an asymptotic depth ratio of $3/N$ for CX layers. On Quantinuum H2-2, a four-qubit model ethylene demonstration with explicit inverse QFT and repeated phase-kickback steps up to 8 phase bits yields distinct energies and shows the auxiliary registers provide useful error detection filters.

Comments
v2: Extended the hardware demonstration from 6 to 8 phase bits, expanded the FeMoco resource-estimation appendix and compilation details, updated absolute gate count scale, and minor text corrections

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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.
Quantum Phase Estimation (QPE) routines are known to fail probabilistically even with perfect gates and input states. This effect stems from an incompatibility of finite-sized quantum registers to capture a phase within QPE with phase angles of infinite precision, and the effect extend even beyond what would be reasonably expected from rounding. This effect can be partially mitigated by biasing the phase register with a window, or taper state, from classical signal processing. This paper focuses on how windowing a coherent QPE used as a subroutine can improve the accuracy of the overall algorithm. Specifically we study the quantum task of estimating observables where window-assisted coherent QPE is used as a subroutine to implement a reflection about an eigenstate. Quantum resource estimates show over 2-orders-of-magnitude reduction in Toffoli counts over the previous costed techniques -- also assisted by the use of improved block encoding techniques -- demonstrating an encouraging decrease in resources for quantum computation of molecular observables. Since QPE, as one of only a few quantum building blocks, appears as a subroutine in many algorithms; this analysis also provides a model for understanding how window functions propagate to an improved error in composite algorithms.