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

• URL: http://arxiv.org/abs/2506.19337v2
• Date: Tue, 30 Sep 2025 05:28:32 GMT
• Title: A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
• Authors: Yuri Alexeev, Victor S. Batista, Nicholas Bauman, Luke Bertels, Daniel Claudino, Rishab Dutta, Laura Gagliardi, Scott Godwin, Niranjan Govind, Martin Head-Gordon, Matthew Hermes, Karol Kowalski, Ang Li, Chenxu Liu, Junyu Liu, Ping Liu, Juan M. Garcia-Lustra, Daniel Mejia-Rodriguez, Karl Mueller, Matthew Otten, Bo Peng, Mark Raugus, Markus Reiher, Paul Rigor, Wendy Shaw, Mark van Schilfgaarde, Tejs Vegge, Yu Zhang, Muqing Zheng, Linghua Zhu,
• Abstract summary: The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance.<n>We highlight near-term opportunities in algorithm and software design, discuss chemical problems suited to quantum acceleration, and propose strategic roadmaps and collaborative pathways for advancing practical quantum utility in quantum chemistry.
• Score: 15.77466323653959
• License: http://creativecommons.org/licenses/by/4.0/
• 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.

Related papers

• Quantum-enhanced Computer Vision: Going Beyond Classical Algorithms [50.573955644831386]
  Quantum-enhanced Computer Vision (QeCV) is a new research field at the intersection of computer vision, machine learning and quantum computing.<n>It has high potential to transform how visual signals are processed and interpreted with the help of quantum computing.<n>This survey contributes to the existing literature on QeCV with a holistic review of this research field.
  arXiv  Detail & Related papers  (2025-10-08T17:59:51Z)
• Digital quantum simulation of many-body systems: Making the most of intermediate-scale, noisy quantum computers [51.56484100374058]
  This thesis is centered around simulating quantum dynamics on quantum devices.<n>We present an overview of the most relevant quantum algorithms for quantum dynamics.<n>We identify relevant problems within quantum dynamics that could benefit from quantum simulation in the near future.
  arXiv  Detail & Related papers  (2025-08-29T10:37:19Z)
• Quantum Computing in Transport Science: A Review [0.8437187555622164]
  Quantum computing, leveraging the principles of quantum mechanics, has been found to significantly enhance computational capabilities in principle.<n>This paper explores quantum computing's potential to address complex, large-scale problems in transportation systems.
  arXiv  Detail & Related papers  (2025-03-27T09:28:33Z)
• Quantum Measurement for Quantum Chemistry on a Quantum Computer [0.0]
  A critical component of any quantum algorithm is the measurement step, where the desired properties are extracted from a quantum computer.<n>This review focuses on recent advancements in quantum measurement techniques tailored for quantum chemistry.
  arXiv  Detail & Related papers  (2025-01-24T23:06:32Z)
• Quantum Algorithms and Applications for Open Quantum Systems [1.7717834336854132]
  We provide a succinct summary of the fundamental theory of open quantum systems. We then delve into a discussion on recent quantum algorithms. We conclude with a discussion of pertinent applications, demonstrating the applicability of this field to realistic chemical, biological, and material systems.
  arXiv  Detail & Related papers  (2024-06-07T19:02:22Z)
• Review on Quantum Walk Computing: Theory, Implementation, and Application [0.30723404270319693]
  The quantum walk is proposed as an important theoretical model for quantum computing. Quantum walks and their variety have been extensively studied for achieving beyond classical computing power. Recent progress has been achieved in implementing a wide variety of quantum walks and quantum walk applications.
  arXiv  Detail & Related papers  (2024-04-05T15:45:35Z)
• A Quantum-Classical Collaborative Training Architecture Based on Quantum State Fidelity [50.387179833629254]
  We introduce a collaborative classical-quantum architecture called co-TenQu. Co-TenQu enhances a classical deep neural network by up to 41.72% in a fair setting. It outperforms other quantum-based methods by up to 1.9 times and achieves similar accuracy while utilizing 70.59% fewer qubits.
  arXiv  Detail & Related papers  (2024-02-23T14:09:41Z)
• Quantum data learning for quantum simulations in high-energy physics [55.41644538483948]
  We explore the applicability of quantum-data learning to practical problems in high-energy physics. We make use of ansatz based on quantum convolutional neural networks and numerically show that it is capable of recognizing quantum phases of ground states. The observation of non-trivial learning properties demonstrated in these benchmarks will motivate further exploration of the quantum-data learning architecture in high-energy physics.
  arXiv  Detail & Related papers  (2023-06-29T18:00:01Z)
• Quantum Machine Learning: from physics to software engineering [58.720142291102135]
  We show how classical machine learning approach can help improve the facilities of quantum computers. We discuss how quantum algorithms and quantum computers may be useful for solving classical machine learning tasks.
  arXiv  Detail & Related papers  (2023-01-04T23:37:45Z)
• Optimal Stochastic Resource Allocation for Distributed Quantum Computing [50.809738453571015]
  We propose a resource allocation scheme for distributed quantum computing (DQC) based on programming to minimize the total deployment cost for quantum resources. The evaluation demonstrates the effectiveness and ability of the proposed scheme to balance the utilization of quantum computers and on-demand quantum computers.
  arXiv  Detail & Related papers  (2022-09-16T02:37:32Z)
• The Basics of Quantum Computing for Chemists [0.0]
  We review and illustrate the basic aspects of quantum information and their relation to quantum computing. We discuss the current landscape when of relevance to quantum chemical simulations in quantum computers.
  arXiv  Detail & Related papers  (2022-03-28T20:10:00Z)
• Efficient criteria of quantumness for a large system of qubits [58.720142291102135]
  We discuss the dimensionless combinations of basic parameters of large, partially quantum coherent systems. Based on analytical and numerical calculations, we suggest one such number for a system of qubits undergoing adiabatic evolution.
  arXiv  Detail & Related papers  (2021-08-30T23:50:05Z)
• An Application of Quantum Annealing Computing to Seismic Inversion [55.41644538483948]
  We apply a quantum algorithm to a D-Wave quantum annealer to solve a small scale seismic inversions problem. The accuracy achieved by the quantum computer is at least as good as that of the classical computer.
  arXiv  Detail & Related papers  (2020-05-06T14:18:44Z)
• Simulating quantum chemistry in the seniority-zero space on qubit-based quantum computers [0.0]
  We combine the so-called seniority-zero, or paired-electron, approximation of computational quantum chemistry with techniques for simulating molecular chemistry on gate-based quantum computers. We show that using the freed-up quantum resources for increasing the basis set can lead to more accurate results and reductions in the necessary number of quantum computing runs.
  arXiv  Detail & Related papers  (2020-01-31T19:44:37Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.