A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits Article Swipe

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Yuri Alexeev , Victor S. Batista , Nicholas P. Bauman , Luke W. Bertels , Daniel Claudino , Rishab Dutta , Laura Gagliardi , Scott Godwin , Niranjan Govind , Martin Head‐Gordon , Matthew R. Hermes , Karol Kowalski , Ang Li , Chenxu Liu , Junyu Liu , Ping Liu , Juan M. Garcia-Lustra , Daniel Mejı́a-Rodrı́guez , Karl T. Mueller , Matthew Otten , Bo Peng , Mark Raugus , Markus Reiher , Paul Rigor , Wendy J. Shaw , Mark van Schilfgaarde , Tejs Vegge , Yu Zhang , Muqing Zheng , Linghua Zhu ·

YOU? · · 2025 · Open Access · · DOI: https://doi.org/10.48550/arxiv.2506.19337

The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource requirements for simulating quantum systems, quantum chemistry has long been recognized as a natural candidate for quantum computation. This perspective focuses on identifying scientifically meaningful use cases where early fault-tolerant quantum computers, which are considered to be equipped with approximately 25--100 logical qubits, could deliver tangible impact. While recent advances in classical computing have pushed the boundaries of tractable simulations to unprecedented scales, this logical-qubit regime represents the first window where quantum devices can pursue qualitatively distinct strategies, such as polynomial-scaling phase estimation, direct simulation of quantum dynamics, and active-space embedding, that remain challenging for classical solvers, for instance, multireference charge-transfer and conical-intersection states central to photochemistry and materials design. We highlight near-term opportunities in algorithm and software design, discuss representative chemical problems suited for quantum acceleration, and propose strategic roadmaps and collaborative pathways for advancing practical quantum utility in quantum chemistry.

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Type: preprint
Language: en
Landing Page: http://arxiv.org/abs/2506.19337
PDF: https://arxiv.org/pdf/2506.19337
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OpenAlex ID: https://openalex.org/W4414683766

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DOI: https://doi.org/10.48550/arxiv.2506.19337

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Title: A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits

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Language: en

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Publication year: 2025

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Publication date: 2025-06-24

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Authors: Yuri Alexeev, Victor S. Batista, Nicholas P. Bauman, Luke W. Bertels, Daniel Claudino, Rishab Dutta, Laura Gagliardi, Scott Godwin, Niranjan Govind, Martin Head‐Gordon, Matthew R. Hermes, Karol Kowalski, Ang Li, Chenxu Liu, Junyu Liu, Ping Liu, Juan M. Garcia-Lustra, Daniel Mejı́a-Rodrı́guez, Karl T. Mueller, Matthew Otten, Bo Peng, Mark Raugus, Markus Reiher, Paul Rigor, Wendy J. Shaw, Mark van Schilfgaarde, Tejs Vegge, Yu Zhang, Muqing Zheng, Linghua Zhu

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Landing page: https://arxiv.org/abs/2506.19337

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abstract_inverted_index.exponential	27
abstract_inverted_index.identifying	54
abstract_inverted_index.perspective	51
abstract_inverted_index.simulations	91
abstract_inverted_index.strategies,	109
abstract_inverted_index.active-space	121
abstract_inverted_index.computation.	49
abstract_inverted_index.intersection	1
abstract_inverted_index.requirements	32
abstract_inverted_index.acceleration,	158
abstract_inverted_index.approximately	71
abstract_inverted_index.collaborative	164
abstract_inverted_index.logical-qubit	96
abstract_inverted_index.opportunities	145
abstract_inverted_index.qualitatively	107
abstract_inverted_index.unprecedented	93
abstract_inverted_index.fault-tolerant	61
abstract_inverted_index.multireference	131
abstract_inverted_index.photochemistry	138
abstract_inverted_index.representative	152
abstract_inverted_index.scientifically	55
abstract_inverted_index.charge-transfer	132
abstract_inverted_index.polynomial-scaling	112
abstract_inverted_index.conical-intersection	134
cited_by_percentile_year
countries_distinct_count	0
institutions_distinct_count	30
citation_normalized_percentile