Issue 22, 2024

Quantum-centric high performance computing for quantum chemistry

Abstract

High performance computing (HPC) is renowned for its capacity to tackle complex problems. Meanwhile, quantum computing (QC) provides a potential way to accurately and efficiently solve quantum chemistry problems. The emerging field of quantum-centric high performance computing (QCHPC), which merges these two powerful technologies, is anticipated to enhance computational capabilities for solving challenging problems in quantum chemistry. The implementation of QCHPC for quantum chemistry requires interdisciplinary research and collaboration across multiple fields, including quantum chemistry, quantum physics, computer science and so on. This perspective provides an introduction to the quantum algorithms that are suitable for deployment in QCHPC, focusing on conceptual insights rather than technical details. Parallel strategies to implement these algorithms on quantum-centric supercomputers are discussed. We also summarize high performance quantum emulating simulators, which are considered a viable tool to explore QCHPC. We conclude with challenges and outlooks in this field.

Graphical abstract: Quantum-centric high performance computing for quantum chemistry

Article information

Article type
Perspective
Submitted
30 Sun 2024
Accepted
13 Mud 2024
First published
14 Mud 2024

Phys. Chem. Chem. Phys., 2024,26, 15831-15843

Quantum-centric high performance computing for quantum chemistry

J. Liu, H. Ma, H. Shang, Z. Li and J. Yang, Phys. Chem. Chem. Phys., 2024, 26, 15831 DOI: 10.1039/D4CP00436A

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