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Future Generation Computer Systems

Quantum-centric supercomputing for materials science: A perspective on challenges and future directions

Yuri Alexeev, Maximilian Amsler, Marco Antonio Barroca, Sanzio Bassini, Torey Battelle, Daan Camps, David Casanova, Young Jay Choi, Frederic T. Chong, Charles Chung, Christopher F. Codella, Antonio D. Corcoles, James Cruise, Alberto Di Meglio, Ivan Duran, Thomas Eckl, Sophia E. Economou, Stephan Eidenbenz, Bruce G. Elmegreen, Clyde Fare, Ismael Faro, Cristina Sanz Fernández, Rodrigo Neumann Barros Ferreira, Keisuke Fuji, Bryce Fuller, Laura Gagliardi, Giulia Galli, Jennifer R. Glick, Isacco Gobbi, Pranav Gokhale, Salvador de la Puente González, Johannes Greiner, Bill Gropp, Michele Grossi, Emanuel Gull, Burns Healy, Matthew R. Hermes, Benchen Huang, Travis S. Humble, Nobuyasu Ito, Artur F. Izmaylov, Ali Javadi-Abhari, Douglas M. Jennewein, Shantenu Jha, Liang Jiang, Barbara Jones, Wibe Albert de Jong, Petar Jurcevic, William Kirby, Stefan Kister, Masahiro Kitagawa, Joel Klassen, Katherine Klymko, Kwangwon Koh, Masaaki Kondo, Dog̃a Murat Kürkçüog̃lu, Krzysztof Kurowski, Teodoro Laino, Ryan Landfield, Matt Leininger, Vicente Leyton‐Ortega, Ang Li, Meifeng Lin, Junyu Liu, Nicolás Lorente, André Luckow, Simon Martiel, Francisco Martín-Fernández, Margaret Martonosi, Claire Marvinney, Arcesio Castañeda Medina, Dirk Merten, Antonio Mezzacapo, Kristel F. L. Michielsen, Abhishek Mitra, Tushar Mittal, Kyungsun Moon, Joel E. Moore, Sarah Mostame, Mário Motta, Young-Hye Na, Yunseong Nam, Prineha Narang, Yu‐ya Ohnishi, Daniele Ottaviani, Matthew Otten, Scott Pakin, Vincent Richard Pascuzzi, Edwin Pednault, Tomasz Piontek, Jed W. Pitera, Patrick Rall, Gokul Subramanian Ravi, Niall Robertson, Matteo A. C. Rossi, Piotr Rydlichowski, Hoon Ryu, Ge. G. Samsonidze, Mitsuhisa Sato, Nishant Saurabh

Published May 31, 2024• 90 citations
Publisher
DOI
10.1016/j.future.2024.04.060

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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.