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

Quantum Physics 2026-02-20 v2

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, 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.

Keywords

Cite

@article{arxiv.2506.19337,
  title  = {A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits},
  author = {Yuri Alexeev and Victor S. Batista and Nicholas Bauman and Luke Bertels and Daniel Claudino and Rishab Dutta and Laura Gagliardi and Scott Godwin and Niranjan Govind and Martin Head-Gordon and Matthew Hermes and Karol Kowalski and Ang Li and Chenxu Liu and Junyu Liu and Ping Liu and Juan M. Garcia-Lustra and Daniel Mejia-Rodriguez and Karl Mueller and Matthew Otten and Bo Peng and Mark Raugus and Markus Reiher and Paul Rigor and Wendy Shaw and Mark van Schilfgaarde and Tejs Vegge and Yu Zhang and Muqing Zheng and Linghua Zhu},
  journal= {arXiv preprint arXiv:2506.19337},
  year   = {2026}
}
R2 v1 2026-07-01T03:30:58.913Z