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

• Published in: Future generation computer systems Vol. 160; pp. 666 - 710
• Main Authors: Alexeev, Yuri, Barroca, Marco Antonio, Bassini, Sanzio, Battelle, Torey, Camps, Daan, Casanova, David, Choi, Young Jay, Chong, Frederic T., Chung, Charles, Codella, Christopher, Córcoles, Antonio D., Di Meglio, Alberto, Eckl, Thomas, Economou, Sophia, Eidenbenz, Stephan, Fare, Clyde, Faro, Ismael, Ferreira, Rodrigo Neumann Barros, Fuji, Keisuke, Galli, Giulia, Glick, Jennifer R., Gokhale, Pranav, de la Puente Gonzalez, Salvador, Greiner, Johannes, Gropp, Bill, Grossi, Michele, Gull, Emanuel, Hermes, Matthew R., Humble, Travis S., Ito, Nobuyasu, Izmaylov, Artur F., Javadi-Abhari, Ali, Jha, Shantenu, Jones, Barbara, Jurcevic, Petar, Kirby, William, Kister, Stefan, Kitagawa, Masahiro, Klassen, Joel, Klymko, Katherine, Koh, Kwangwon, Kürkçüog̃lu, Dog̃a Murat, Kurowski, Krzysztof, Laino, Teodoro, Landfield, Ryan, Leininger, Matt, Leyton-Ortega, Vicente, Li, Ang, Lin, Meifeng, Liu, Junyu, Lorente, Nicolas, Luckow, Andre, Martiel, Simon, Martin-Fernandez, Francisco, Martonosi, Margaret, Marvinney, Claire, Medina, Arcesio Castaneda, Mezzacapo, Antonio, Michielsen, Kristel, Mittal, Tushar, Moon, Kyungsun, Mostame, Sarah, Na, Young-Hye, Nam, Yunseong, Narang, Prineha, Ottaviani, Daniele, Otten, Matthew, Pascuzzi, Vincent R., Pednault, Edwin, Piontek, Tomasz, Rall, Patrick, Ravi, Gokul Subramanian, Rossi, Matteo A.C., Rydlichowski, Piotr, Ryu, Hoon, Samsonidze, Georgy, Sato, Mitsuhisa, Saurabh, Nishant, Sharma, Vidushi, Sharma, Kunal, Shin, Soyoung, Sitdikov, Iskandar, Suh, In-Saeng, Switzer, Eric D., Tang, Wei, Thompson, Joel, Todo, Synge, Tran, Minh C., Trott, Christian, Tseng, Huan-Hsin, Tubman, Norm M., Valiñas, David García, Wever, Christopher, Wojciechowski, Konrad, Wu, Xiaodi, Yoo, Shinjae, Yu, Victor Wen-zhe, Yunoki, Seiji, Zhuk, Sergiy, Zubarev, Dmitry
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.11.2024
• Subjects: High-performance computing; Materials science; Quantum computing; Quantum-centric supercomputing; Materials science; Quantum-centric supercomputing; Quantum computing; High-performance computing

Computational models are an essential tool for the design, characterization, and discovery of novel materials. Computationally hard tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming much of their resources for simulation, analysis, and data...