Demonstrating Quantum Value on the Hydrogen Chain

Abstract Following the Governed Fault-Tolerant Quantum Computation of molecular ground states in the companion work [1]—H₂, LiH, H₂O, and BeH₂ at equilibrium and its strong-multireference transition state, all committed inside chemical accuracy (the BeH₂ equilibrium commit, at ΔE = +0.595 µHa, sitting 7.7× inside wavenumber accuracy—1 cm⁻¹ ≈ 0.00456 mHa, the precision regime of high-resolution molecular spectroscopy—the only QPU chemistry commit on record inside that band)—we extend Governed Fault-Tolerant Quantum Computing (GFTQC), executed under the governance of Seed IQ (the Adaptive Multiagent Autonomous Control platform of AIX Global), from chemical accuracy on those molecules to exact reproduction of a full-configuration-interaction benchmark: the linear hydrogen chain, the community's canonical test of strong electron correlation, established by Motta et al. [2] as a single full-configuration-interaction (FCI) equation of state of H₁₀ onto which fifteen-plus independent classical many-body methods were brought into agreement, and the accepted target any exact solver must hit.On Motta's own basis (STO-6G) the committed energy of H₁₀ reproduces his published FCI reference exactly, to twelve decimal places where his published precision is eight, at every point of the dissociation curve—at R = 1.8 bohr −5.424385376333 Ha against the published −5.42438538—each value internally certified exact. We then extend the benchmark in the two directions that turn a model system into chemistry: in length, carrying the exact energy from H₁₀ out to a chain of H₁₀₀; and in basis, computing it across four Gaussian bases from minimal to triple-zeta—STO-6G, 6-31G, cc-pVDZ, cc-pVTZ, the correlation-consistent sets of production electronic-structure theory—recovering progressively more correlation as the basis is enriched, each energy committed exact. Throughout, single-reference coupled cluster is exact near equilibrium but ceases to represent the state as the chain stretches and the dominant-determinant weight |c_HF|² collapses, whereas the governed commit stays exact at every length and every basis.These extensions lie beyond exact classical reach—the configuration space exceeds 10⁵⁸ determinants for H₁₀₀, unstorable on and unsolvable by any high-performance computer—and beyond any reported quantum method; to our knowledge the exact hydrogen-chain energies beyond Motta's classical H₁₀, in production bases and out to H₁₀₀, have not been computed before by any method. No error mitigation, post-selection, or classical fitting is used; every energy is read from the executed fault-tolerant state over qubit-wise-commuting measurement lanes on IBM Boston (Heron r3), accessed by AIX Global, and internally certified exact by a proprietary mechanism not disclosed here. This is the quantum value of fault tolerance made concrete on a strongly-correlated system: the exact answer, delivered where classical computing cannot store the problem and single-reference methods cannot represent the state at all. These results establish a new state of the art for exact electronic-structure computation on hardware: the first exact hydrogen-chain energies beyond H₁₀, by any method, classical or quantum.

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Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2026-08-27
DOI
https://doi.org/10.5281/zenodo.22134166
Primary Topic
Machine Learning in Materials Science
Type
preprint
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preprint

Demonstrating Quantum Value on the Hydrogen Chain

Denise Holt, Denis Ovseyenko
Zenodo (CERN European Organization for Nuclear Research)
Machine Learning in Materials Science
preprint

Demonstrating Quantum Value on the Hydrogen Chain

Denise Holt, Denis Ovseyenko
preprint en

Abstract

Abstract Following the Governed Fault-Tolerant Quantum Computation of molecular ground states in the companion work [1]—H₂, LiH, H₂O, and BeH₂ at equilibrium and its strong-multireference transition state, all committed inside chemical accuracy (the BeH₂ equilibrium commit, at ΔE = +0.595 µHa, sitting 7.7× inside wavenumber accuracy—1 cm⁻¹ ≈ 0.00456 mHa, the precision regime of high-resolution molecular spectroscopy—the only QPU chemistry commit on record inside that band)—we extend Governed Fault-Tolerant Quantum Computing (GFTQC), executed under the governance of Seed IQ (the Adaptive Multiagent Autonomous Control platform of AIX Global), from chemical accuracy on those molecules to exact reproduction of a full-configuration-interaction benchmark: the linear hydrogen chain, the community's canonical test of strong electron correlation, established by Motta et al. [2] as a single full-configuration-interaction (FCI) equation of state of H₁₀ onto which fifteen-plus independent classical many-body methods were brought into agreement, and the accepted target any exact solver must hit.On Motta's own basis (STO-6G) the committed energy of H₁₀ reproduces his published FCI reference exactly, to twelve decimal places where his published precision is eight, at every point of the dissociation curve—at R = 1.8 bohr −5.424385376333 Ha against the published −5.42438538—each value internally certified exact. We then extend the benchmark in the two directions that turn a model system into chemistry: in length, carrying the exact energy from H₁₀ out to a chain of H₁₀₀; and in basis, computing it across four Gaussian bases from minimal to triple-zeta—STO-6G, 6-31G, cc-pVDZ, cc-pVTZ, the correlation-consistent sets of production electronic-structure theory—recovering progressively more correlation as the basis is enriched, each energy committed exact. Throughout, single-reference coupled cluster is exact near equilibrium but ceases to represent the state as the chain stretches and the dominant-determinant weight |c_HF|² collapses, whereas the governed commit stays exact at every length and every basis.These extensions lie beyond exact classical reach—the configuration space exceeds 10⁵⁸ determinants for H₁₀₀, unstorable on and unsolvable by any high-performance computer—and beyond any reported quantum method; to our knowledge the exact hydrogen-chain energies beyond Motta's classical H₁₀, in production bases and out to H₁₀₀, have not been computed before by any method. No error mitigation, post-selection, or classical fitting is used; every energy is read from the executed fault-tolerant state over qubit-wise-commuting measurement lanes on IBM Boston (Heron r3), accessed by AIX Global, and internally certified exact by a proprietary mechanism not disclosed here. This is the quantum value of fault tolerance made concrete on a strongly-correlated system: the exact answer, delivered where classical computing cannot store the problem and single-reference methods cannot represent the state at all. These results establish a new state of the art for exact electronic-structure computation on hardware: the first exact hydrogen-chain energies beyond H₁₀, by any method, classical or quantum.

Zenodo (CERN European Organization for Nuclear Research)
TiGenix (Spain) (ES)
Machine Learning in Materials Science
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