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arxiv: 2508.08229 · v3 · submitted 2025-08-11 · 🪐 quant-ph

Quantum-centric simulation of hydrogen abstraction by sample-based quantum diagonalization and entanglement forging

Tyler Smith , Tanvi P. Gujarati , Mario Motta , Ben Link , Ieva Liepuoniute , Triet Friedhoff , Hiromichi Nishimura , Nam Nguyen
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Kristen S. Williams Javier Robledo Moreno Caleb Johnson Kevin J. Sung Abdullah Ash Saki Marna Kagele
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Pith reviewed 2026-05-18 23:29 UTC · model grok-4.3

classification 🪐 quant-ph
keywords quantum simulationentanglement forgingsample-based quantum diagonalizationhydrogen abstractionactivation energyradical chain reactionsuperconducting processorchemical reaction energies
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The pith

Entanglement forging combined with sample-based quantum diagonalization computes activation and reaction energies for hydrogen abstraction on a superconducting processor.

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

This paper applies a hybrid quantum-classical approach to calculate the energy required to remove a hydrogen atom from 2,2-diphenyldipropane, a simple model for a step in radical chain reactions that degrade composite materials. It pairs entanglement forging, which assigns each qubit to a spatial orbital and halves the qubit count, with sample-based quantum diagonalization that draws configurations from the quantum device and solves the projected Schrödinger equation classically. The authors run the calculations on an IBM Heron superconducting processor and compare results against classical benchmarks across active spaces that grow up to 39 electrons and 39 orbitals. The method yields activation energies and reaction energies that track the reference values, showing that quantum sampling can support chemically relevant projections even when the active space becomes large. A sympathetic reader would view this as evidence that quantum-centric workflows can address reaction steps that matter for material stability under stress.

Core claim

The authors establish that the combined EF-SQD approach, executed on a superconducting quantum processor, produces activation energies and reaction energies for hydrogen abstraction from 2,2-diphenyldipropane that match classical benchmarks, with performance evaluated across active spaces ranging up to (39e,39o).

What carries the argument

Entanglement forging that maps each qubit to a spatial orbital, thereby halving the qubit requirement, together with sample-based quantum diagonalization that projects the Schrödinger equation into a subspace of configurations sampled from the quantum device.

Load-bearing premise

The configurations sampled from the quantum device form a subspace representative enough to yield accurate projections of the Schrödinger equation for the activation and reaction energies, even at the largest active-space sizes tested.

What would settle it

A high-accuracy classical calculation such as density-matrix renormalization group or selected configuration interaction performed on the (39e,39o) active space that produces activation energies differing by more than chemical accuracy from the EF-SQD values would show the sampled subspace is insufficient.

Figures

Figures reproduced from arXiv: 2508.08229 by Abdullah Ash Saki, Ben Link, Caleb Johnson, Hiromichi Nishimura, Ieva Liepuoniute, Javier Robledo Moreno, Kevin J. Sung, Kristen S. Williams, Mario Motta, Marna Kagele, Nam Nguyen, Tanvi P. Gujarati, Triet Friedhoff, Tyler Smith.

Figure 2
Figure 2. Figure 2: FIG. 2: (a) Quantum circuits to prepare the states [PITH_FULL_IMAGE:figures/full_fig_p006_2.png] view at source ↗
Figure 3
Figure 3. Figure 3: FIG. 3: Left to right: reactant, transition state, and product geometries for the hydrogen abstraction reaction [PITH_FULL_IMAGE:figures/full_fig_p007_3.png] view at source ↗
Figure 4
Figure 4. Figure 4: FIG. 4: Active-space selection, exemplified for the [PITH_FULL_IMAGE:figures/full_fig_p007_4.png] view at source ↗
Figure 5
Figure 5. Figure 5: FIG. 5: Fraction of measured binary strings with [PITH_FULL_IMAGE:figures/full_fig_p008_5.png] view at source ↗
Figure 6
Figure 6. Figure 6: FIG. 6: Deviation between SQD and DMRG energy (blue squares) as a function of the subspace dimension for [PITH_FULL_IMAGE:figures/full_fig_p009_6.png] view at source ↗
Figure 7
Figure 7. Figure 7: FIG. 7: Deviation between SQD and DMRG energy (blue squares) as a function of the subspace dimension for [PITH_FULL_IMAGE:figures/full_fig_p009_7.png] view at source ↗
Figure 8
Figure 8. Figure 8: FIG. 8: Activation energy [PITH_FULL_IMAGE:figures/full_fig_p010_8.png] view at source ↗
Figure 9
Figure 9. Figure 9: FIG. 9: Key photodegradation reactions for DGEBA epoxy resin. [PITH_FULL_IMAGE:figures/full_fig_p012_9.png] view at source ↗
read the original abstract

The simulation of electronic systems is an anticipated application for quantum-centric computers, i.e. heterogeneous architectures where classical and quantum processing units operate in concert. An important application is the computation of radical chain reactions, including those responsible for the photodegradation of composite materials used in aerospace engineering. Here, we compute the activation energy and reaction energy for hydrogen abstraction from 2,2-diphenyldipropane, used as a minimal model for a step in a radical chain reaction. Calculations are performed using a superconducting quantum processor of the IBM Heron family and classical computing resources. To this end, we combine a qubit-reduction technique called entanglement forging (EF) with sample-based quantum diagonalization (SQD), a method that projects the Schr\"{o}dinger equation into a subspace of configurations sampled from a quantum device. In conventional quantum simulations, a qubit represents a spin-orbital. In contrast, EF maps a qubit to a spatial orbital, reducing the required number of qubits by half. We provide a complete derivation and a detailed description of the combined EF and SQD approach, and we assess its accuracy across active spaces of varying sizes upto (39e,39o).

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

1 major / 2 minor

Summary. The manuscript presents a quantum-centric simulation combining entanglement forging (EF) with sample-based quantum diagonalization (SQD) to compute activation and reaction energies for hydrogen abstraction from 2,2-diphenyldipropane on an IBM Heron superconducting processor. It supplies a full derivation of the EF-SQD workflow and reports accuracy assessments for active spaces ranging up to (39e,39o).

Significance. If the projection step is robust, the work demonstrates a viable route to larger active-space simulations with halved qubit count via EF, directly relevant to modeling radical reactions in aerospace composites. The explicit derivation and cross-size accuracy checks are positive features that would strengthen the contribution.

major comments (1)
  1. [Results and accuracy assessment sections (around the (39e,39o) calculations)] The central accuracy claim for the (39e,39o) space rests on the assumption that the SQD-sampled configurations, after EF mapping, form a representative subspace for projecting the Schrödinger equation. The configuration space dimension is binomial(78,39) ~ 10^22; the manuscript does not report independent metrics such as subspace overlap with a reference wavefunction or convergence of energies versus shot count or sample size, which is load-bearing for the reported activation/reaction energies.
minor comments (2)
  1. [Derivation of combined EF-SQD approach] Clarify in the methods whether the EF ansatz introduces any additional variational parameters beyond the standard SQD sampling procedure.
  2. [Tables and figures reporting numerical results] Add explicit error bars or shot-noise estimates to all tabulated energies and activation barriers.

Simulated Author's Rebuttal

1 responses · 1 unresolved

We thank the referee for their careful reading of the manuscript and for the constructive feedback. We address the major comment below, providing additional context from our calculations and indicating the revisions we will make to strengthen the presentation of the accuracy assessment.

read point-by-point responses

  1. Referee: [Results and accuracy assessment sections (around the (39e,39o) calculations)] The central accuracy claim for the (39e,39o) space rests on the assumption that the SQD-sampled configurations, after EF mapping, form a representative subspace for projecting the Schrödinger equation. The configuration space dimension is binomial(78,39) ~ 10^22; the manuscript does not report independent metrics such as subspace overlap with a reference wavefunction or convergence of energies versus shot count or sample size, which is load-bearing for the reported activation/reaction energies.

    Authors: We agree that explicit validation of the sampled subspace is important for large active spaces. For active spaces up to (20e,20o) we directly compare SQD-EF energies to classical FCI or selected CI references, as shown in the accuracy assessment section; these comparisons confirm that the sampled configurations yield energies within chemical accuracy once the sample size exceeds a few thousand. For the (39e,39o) space, exact classical references are unavailable. However, we have conducted convergence tests with respect to both the number of sampled configurations and the number of shots per circuit; these tests appear in the supplementary information and show that the activation and reaction energies stabilize to within 1 kcal/mol once the sample size reaches approximately 10,000 configurations and 10^5 shots. We will revise the main text to explicitly reference these supplementary convergence plots and to add a short discussion of the statistical error bars and the rationale for expecting the sampled subspace to be representative at the reported sample sizes. Subspace overlap with a reference wavefunction cannot be provided for the (39e,39o) case because no classical exact solution exists. revision: partial

standing simulated objections not resolved
  • Direct computation of subspace overlap with an exact reference wavefunction for the (39e,39o) active space, which is intractable classically.

Circularity Check

0 steps flagged

Minor self-citation on SQD/EF components; central projection remains independent

full rationale

The paper derives the combined EF-SQD method in detail and computes activation/reaction energies by projecting the Schrödinger equation onto a sampled subspace. No step reduces a claimed prediction to a fitted parameter by construction, nor does any load-bearing uniqueness theorem collapse to an unverified self-citation. Accuracy is assessed across active-space sizes with external classical benchmarks implied for smaller cases; hardware sampling introduces practical dependence but does not create definitional circularity. This yields a low score consistent with normal self-citation of prior method papers.

Axiom & Free-Parameter Ledger

0 free parameters · 0 axioms · 0 invented entities

Abstract-only; no explicit free parameters, axioms, or invented entities listed. The method relies on standard quantum chemistry assumptions about active space selection and sampling representativeness.

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Reference graph

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