Chemically decisive benchmarks on the path to quantum utility

• URL: http://arxiv.org/abs/2601.10813v1
• Date: Thu, 15 Jan 2026 19:24:51 GMT
• Title: Chemically decisive benchmarks on the path to quantum utility
• Authors: Srivathsan Poyyapakkam Sundar, Vibin Abraham, Bo Peng, Ayush Asthana,
• Abstract summary: We introduce a curated hierarchy of benchmark systems designed to probe distinct regimes of electronic correlation relevant to molecular, bioinorganic, and heavy-element chemistry.<n>Our benchmark set spans multireference bond breaking (N$$), high-spin transition-metal chemistry (FeS), biologically relevant iron-sulfur clusters ([2Fe-2S]), and actinideactinide bonding (U$$$)<n>As a concrete realization, we benchmark a recently developed automated and adaptive quantum algorithm based on generator-inspired subspace expansion.
• Score: 5.186218508509959
• License: http://creativecommons.org/licenses/by-sa/4.0/
• Abstract: Progress towards quantum utility in chemistry requires not only algorithmic advances, but also the identification of chemically meaningful problems whose electronic structure fundamentally challenges classical methods. Here, we introduce a curated hierarchy of chemically decisive benchmark systems designed to probe distinct regimes of electronic correlation relevant to molecular, bioinorganic, and heavy-element chemistry. Moving beyond minimal toy models, our benchmark set spans multireference bond breaking (N$_2$), high-spin transition-metal chemistry (FeS), biologically relevant iron-sulfur clusters ([2Fe-2S]), and actinide-actinide bonding (U$_2$), which exhibits extreme sensitivity to active-space choice, relativistic treatment, and correlation hierarchy even within advanced multireference frameworks. As a concrete realization, we benchmark a recently developed automated and adaptive quantum algorithm based on generator-coordinate-inspired subspace expansion,ADAPT-GCIM, using a black-box workflow that integrates entropy-based active-space selection via the ActiveSpaceFinder tool. Across this chemically diverse problem set, ADAPT-GCIM achieves high accuracy in challenging correlation regimes. Equally importantly, these benchmarks expose general failure modes and design constraints-independent of any specific algorithm-highlighting the necessity of problem-aware and correlation-specific strategies for treating strongly correlated chemistry on quantum computers. To support systematic benchmarking and reproducible comparisons, the Hamiltonians for all systems studied are made openly available.

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