A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25–100 Logical Qubits

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, such as 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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Publication Details

Journal
Journal of Chemical Theory and Computation
Published
2025-11-11
DOI
https://doi.org/10.1021/acs.jctc.5c01038
Citations
4
Primary Topic
Quantum Computing Algorithms and Architecture
Type
article
Field-Weighted Citation Impact
9.92
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article

A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25–100 Logical Qubits

Scott Godwin, Yuri Alexeev, J. M. Garcı́a-Lastra, Martin Head‐Gordon et al.
4 citations
Journal of Chemical Theory and Computation
Quantum Computing Algorithms and Architecture
9.92
article

A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25–100 Logical Qubits

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

Abstract

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, such as 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.

Journal of Chemical Theory and ComputationVol. 21(22)
Oak Ridge National Laboratory (US), National Laboratory of the Rockies (US), Los Alamos National Laboratory (US), University of Wisconsin–Madison (US), Pioneer (United States) (US), Pacific Northwest National Laboratory (US), University of Pittsburgh (US), Brookhaven National Laboratory (US), University of Washington (US), University of California System (US), Center for Theoretical Physics (PL), Yale University (US), ETH Zurich (CH), University of Chicago (US), Quantum (Australia) (AU), Division of Chemistry (US), Department of Physics, Mathematics and Informatics (BY), Nvidia (United States) (US), Computing Center (RU), Cloud Computing Center (CN), Quantum Science Center (US), University of California, Berkeley (US), Technical University of Denmark (DK)
Openalex Percentile: Top 2%
Quantum Computing Algorithms and Architecture
9.92
DOISourceOpenAlex
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