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

Alexeev, Yuri [NVIDIA]; Batista, Victor [Yale University]; Bauman, Nicholas [Pacific Northwest National Laboratory]; Bertels, Luke [Oak Ridge National Laboratory]; Claudino, Daniel [Oak Ridge National Laboratory]; Dutta, Rishab [Pacific Northwest National Laboratory; Yale University]; Gagliardi, Laura [University of Chicago]; Godwin, Scott [Pacific Northwest National Laboratory]; Govind, Niranjan [Pacific Northwest National Laboratory; University of Washington]; Head-Gordon, Martin [University of California, Berkeley]; Hermes, Matthew [University of Chicago]; Kowalski, Karol [Pacific Northwest National Laboratory; University of Washington]; Li, Ang [Pacific Northwest National Laboratory; University of Washington]; Liu, Chenxu [Pacific Northwest National Laboratory]; Liu, Junyu [University of Pittsburgh]; Liu, Ping [Brookhaven National Laboratory]; Garcia-Lastra, Juan [Technical University of Denmark]; Mejia-Rodriguez, Daniel [Pacific Northwest National Laboratory]; Mueller, Karl [Pacific Northwest National Laboratory]; Otten, Matthew [University of Wisconsin-Madison]; Peng, Bo [Pacific Northwest National Laboratory]; Raugas, Mark [Pacific Northwest National Laboratory]; Reiher, Markus [ETH Zurich]; Rigor, Paul [Pacific Northwest National Laboratory]; Shaw, Wendy [Pacific Northwest National Laboratory]; van Schilfgaarde, Mark [National Laboratory of the Rockies, Golden, CO (United States)]; Vegge, Tejs [Technical University of Denmark]; Zhang, Yu [Los Alamos National Laboratory]; Zheng, Muqing [Pacific Northwest National Laboratory]; Zhu, Linghua [University of Washington]

doi:10.1021/acs.jctc.5c01038

DOE OSTI · 3014889

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

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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.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS embedding quantum chemistry quantum computing

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Alexeev, Yuri [NVIDIA], Batista, Victor [Yale University], Bauman, Nicholas [Pacific Northwest National Laboratory], Bertels, Luke [Oak Ridge National Laboratory], Claudino, Daniel [Oak Ridge National Laboratory], Dutta, Rishab [Pacific Northwest National Laboratory; Yale University], Gagliardi, Laura [University of Chicago], Godwin, Scott [Pacific Northwest National Laboratory], Govind, Niranjan [Pacific Northwest National Laboratory; University of Washington], Head-Gordon, Martin [University of California, Berkeley], Hermes, Matthew [University of Chicago], Kowalski, Karol [Pacific Northwest National Laboratory; University of Washington], Li, Ang [Pacific Northwest National Laboratory; University of Washington], Liu, Chenxu [Pacific Northwest National Laboratory], Liu, Junyu [University of Pittsburgh], Liu, Ping [Brookhaven National Laboratory], Garcia-Lastra, Juan [Technical University of Denmark], Mejia-Rodriguez, Daniel [Pacific Northwest National Laboratory], Mueller, Karl [Pacific Northwest National Laboratory], Otten, Matthew [University of Wisconsin-Madison], Peng, Bo [Pacific Northwest National Laboratory], Raugas, Mark [Pacific Northwest National Laboratory], Reiher, Markus [ETH Zurich], Rigor, Paul [Pacific Northwest National Laboratory], Shaw, Wendy [Pacific Northwest National Laboratory], van Schilfgaarde, Mark [National Laboratory of the Rockies, Golden, CO (United States)], Vegge, Tejs [Technical University of Denmark], Zhang, Yu [Los Alamos National Laboratory], Zheng, Muqing [Pacific Northwest National Laboratory], Zhu, Linghua [University of Washington]. 2025-11-11. A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25-100 Logical Qubits. https://doi.org/10.1021/acs.jctc.5c01038

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