Journal Article

FZJ-2025-00818

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Quantum-centric supercomputing for materials science: A perspective on challenges and future directions

Alexeev, Y. ; Amsler, M. ; Barroca, M. A. ; Bassini, S. ; Battelle, T. ; Camps, D. ; Casanova, D. ; Choi, Y. J. ; Chong, F. T. ; Chung, C. ; Codella, C. ; Córcoles, A. D. ; Cruise, J. ; Di Meglio, A. ; Duran, I. ; Eckl, T. ; Economou, S. ; Eidenbenz, S. ; Elmegreen, B. ; Fare, C. ; Faro, I. ; Fernández, C. S. ; Ferreira, R. N. B. ; Fuji, K. ; Fuller, B. ; Gagliardi, L. ; Galli, G. ; Glick, J. R. ; Gobbi, I. ; Gokhale, P. ; de la Puente Gonzalez, S. ; Greiner, J. ; Gropp, B. ; Grossi, M. ; Gull, E. ; Healy, B. ; Hermes, M. R. ; Huang, B. ; Humble, T. S. ; Ito, N. ; Izmaylov, A. F. ; Javadi-Abhari, A. ; Jennewein, D. ; Jha, S. ; Jiang, L. ; Jones, B. ; de Jong, W. A. ; Jurcevic, P. ; Kirby, W. ; Kister, S. ; Kitagawa, M. ; Klassen, J. ; Klymko, K. ; Koh, K. ; Kondo, M. ; Kürkçüog̃lu, D. M. ; Kurowski, K. ; Laino, T. ; Landfield, R. ; Leininger, M. ; Leyton-Ortega, V. ; Li, A. ; Lin, M. ; Liu, J. ; Lorente, N. ; Luckow, A. ; Martiel, S. ; Martin-Fernandez, F. ; Martonosi, M. ; Marvinney, C. ; Medina, A. C. ; Merten, D. ; Mezzacapo, A. (Corresponding author) ; Michielsen, K.FZJ* ; Mitra, A. ; Mittal, T. ; Moon, K. ; Moore, J. ; Mostame, S. ; Motta, M. ; Na, Y.-H. ; Nam, Y. ; Narang, P. ; Ohnishi, Y.-y. ; Ottaviani, D. ; Otten, M. ; Pakin, S. ; Pascuzzi, V. R. ; Pednault, E. ; Piontek, T. ; Pitera, J. ; Rall, P. ; Ravi, G. S. ; Robertson, N. ; Rossi, M. A. C. ; Rydlichowski, P. ; Ryu, H. ; Samsonidze, G. ; Sato, M. ; Saurabh, N. ; Sharma, V. ; Sharma, K. ; Shin, S. ; Slessman, G. ; Steiner, M. ; Sitdikov, I. ; Suh, I.-S. ; Switzer, E. D. ; Tang, W. ; Thompson, J. ; Todo, S. ; Tran, M. C. ; Trenev, D. ; Trott, C. ; Tseng, H.-H. ; Tubman, N. M. ; Tureci, E. ; Valiñas, D. G. ; Vallecorsa, S. ; Wever, C. ; Wojciechowski, K. ; Wu, X. ; Yoo, S. ; Yoshioka, N. ; Yu, V. W. ; Yunoki, S. ; Zhuk, S. ; Zubarev, D.

2024
Elsevier Science Amsterdam [u.a.]

This record in other databases:    

Please use a persistent id in citations: doi:10.1016/j.future.2024.04.060  doi:10.34734/FZJ-2025-00818

Abstract: 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 processing. Quantum computing, on the other hand, is an emerging technology with the potential to accelerate many of the computational tasks needed for materials science. In order to do that, the quantum technology must interact with conventional high-performance computing in several ways: approximate results validation, identification of hard problems, and synergies in quantum-centric supercomputing. In this paper, we provide a perspective on how quantum-centric supercomputing can help address critical computational problems in materials science, the challenges to face in order to solve representative use cases, and new suggested directions.

---

Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) (POF4-511)
2. 5122 - Future Computing & Big Data Systems (POF4-512) (POF4-512)

Appears in the scientific report 2024

---

Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; Essential Science Indicators ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

---