Elsevier B.V. : Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions

Alexeev, Yuri; Gropp, Bill; Barroca, Marco Antonio; Moon, Kyungsun; Economou, Sophia; Humble, Travis S.; Chung, Charles; Camps, Daan; Luckow, Andre; Martiel, Simon; Fernández, Cristina Sanz; Todo, Synge; Bassini, Sanzio; Kurowski, Krzysztof; Glick, Jennifer R.; Fare, Clyde; Slessman, George; Samsonidze, Georgy; Grossi, Michele; Moore, Joel; Steiner, Mathias; Lorente, Nicolas; Laino, Teodoro; Cruise, James; Klassen, Joel; Kürkçüog̃lu, Dog̃a Murat; Trenev, Dimitar; Yoo, Shinjae; Klymko, Katherine; Ohnishi, Yu-ya; Tseng, Huan-Hsin; Valiñas, David García; Rydlichowski, Piotr; Duran, Ivan; Elmegreen, Bruce; Choi, Young Jai; Ravi, Gokul Subramanian; Wojciechowski, Konrad; Pednault, Edwin; Jiang, Liang; de la Puente Gonzalez, Salvador; Lin, Meifeng; Kister, Stefan; Rossi, Matteo A.C.; Otten, Matthew; Leyton-Ortega, Vicente; Wu, Xiaodi; Yu, Victor Wen-zhe; Casanova, David; Javadi-Abhari, Ali; Tureci, Esin; Martin-Fernandez, Francisco; Li, Ang; Codella, Christopher; Switzer, Eric D.; Ferreira, Rodrigo Neumann Barros; Kondo, Masaaki; Tubman, Norm M.; Jones, Barbara; Jennewein, Douglas; Yoshioka, Nobuyuki; Jha, Shantenu; Mittal, Tushar; Thompson, Joel; Faro, Ismael; Michielsen, Kristel; Ottaviani, Daniele; Mitra, Abhishek; Gokhale, Pranav; Marvinney, Claire; Amsler, Maximilian; Gobbi, Isacco; Merten, Dirk; Izmaylov, Artur F.; Vallecorsa, Sofia; Galli, Giulia; Nam, Yunseong; Sato, Mitsuhisa; Trott, Christian; Eckl, Thomas; Rall, Patrick; Wever, Christopher; Na, Young-Hye; Suh, In-Saeng; Healy, Burns; Saurabh, Nishant; Sitdikov, Iskandar; Pakin, Scott; Sharma, Kunal; Fuller, Bryce; Martonosi, Margaret; Di Meglio, Alberto; Koh, Kwangwon; Narang, Prineha; Battelle, Torey; Medina, Arcesio Castaneda; Landfield, Ryan; Yunoki, Seiji; Córcoles, Antonio D.; Ryu, Hoon; Eidenbenz, Stephan; Gull, Emanuel; Piontek, Tomasz; Motta, Mario; Ito, Nobuyasu; Zhuk, Sergiy; Zubarev, Dmitry; Shin, Soyoung; Jurcevic, Petar; Chong, Frederic T.; Hermes, Matthew R.; Robertson, Niall; Huang, Benchen; Gagliardi, Laura; Fuji, Keisuke; Liu, Junyu; Pascuzzi, Vincent R.; Pitera, Jed; Tran, Minh C.; Tang, Wei; de Jong, Wibe Albert; Sharma, Vidushi; Kirby, William; Leininger, Matt; Kitagawa, Masahiro; Mezzacapo, Antonio; Greiner, Johannes; Mostame, Sarah

doi:10.1016/j.future.2024.04.060

Article
Report number	arXiv:2312.09733 ; FERMILAB-PUB-24-0001-SQMS
Title	Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
Author(s)	Alexeev, Yuri (Argonne, PHY) ; Amsler, Maximilian (Unlisted, DE) ; Barroca, Marco Antonio (Rio de Janeiro, IMPA ; Rio de Janeiro, CBPF) ; Bassini, Sanzio (CINECA) ; Battelle, Torey (Arizona State U.) ; Camps, Daan (LBL, Berkeley) ; Casanova, David (Donostia Intl. Phys. Ctr., San Sebastian ; IKERBASQUE, Bilbao ; Basque U., Bilbao) ; Choi, Young Jai (Yonsei U.) ; Chong, Frederic T. (Chicago U.) ; Chung, Charles (IBM Watson Res. Ctr.) ; Codella, Christopher (IBM Watson Res. Ctr.) ; Córcoles, Antonio D. (IBM Watson Res. Ctr.) ; Cruise, James (Cambridge U. ; Cambridge U., DAMTP) ; Di Meglio, Alberto (CERN) ; Duran, Ivan (IBM Watson Res. Ctr.) ; Eckl, Thomas (Unlisted, DE) ; Economou, Sophia (Virginia Tech.) ; Eidenbenz, Stephan (Los Alamos) ; Elmegreen, Bruce (IBM Watson Res. Ctr.) ; Fare, Clyde (IBM Watson Res. Ctr.) ; Faro, Ismael (IBM Watson Res. Ctr.) ; Fernández, Cristina Sanz (IBM Watson Res. Ctr.) ; Ferreira, Rodrigo Neumann Barros (Rio de Janeiro, IMPA) ; Fuji, Keisuke (Osaka U.) ; Fuller, Bryce (IBM Watson Res. Ctr.) ; Gagliardi, Laura (U. Chicago (main) ; Argonne, PHY) ; Galli, Giulia (Chicago U. ; Argonne, PHY) ; Glick, Jennifer R. (IBM Watson Res. Ctr.) ; Gobbi, Isacco (Fraunhofer Inst., Kaiserslautern) ; Gokhale, Pranav (Unlisted, US) ; de la Puente Gonzalez, Salvador (IBM Watson Res. Ctr.) ; Greiner, Johannes (IBM Watson Res. Ctr.) ; Gropp, Bill (Illinois U., Urbana) ; Grossi, Michele (CERN) ; Gull, Emanuel (Michigan U.) ; Healy, Burns (Harbin Inst. Tech.) ; Hermes, Matthew R. (Chicago U.) ; Huang, Benchen (Chicago U.) ; Humble, Travis S. (Oak Ridge) ; Ito, Nobuyasu (RIKEN AICS, Kobe) ; Izmaylov, Artur F. (Toronto U. ; Toronto U., Scarborough Coll.) ; Javadi-Abhari, Ali (IBM Watson Res. Ctr.) ; Jennewein, Douglas (Arizona State U.) ; Jha, Shantenu (Brookhaven ; Rutgers U., Piscataway) ; Jiang, Liang (Chicago U.) ; Jones, Barbara (IBM, San Jose) ; de Jong, Wibe Albert (LBNL, Berkeley) ; Jurcevic, Petar (IBM Watson Res. Ctr.) ; Kirby, William (IBM, Cambridge) ; Kister, Stefan (IBM Watson Res. Ctr.) ; Kitagawa, Masahiro (Osaka U.) ; Klassen, Joel (Unlisted, UK) ; Klymko, Katherine (LBL, Berkeley) ; Koh, Kwangwon (Taejon, Elect. Telecomm. Res. Inst.) ; Kondo, Masaaki (Keio U. ; RIKEN AICS, Kobe) ; Kürkçüog̃lu, Dog̃a Murat (Fermilab) ; Kurowski, Krzysztof (Poznan Tech. U.) ; Laino, Teodoro (IBM, Zurich) ; Landfield, Ryan (Oak Ridge) ; Leininger, Matt (LLNL, Livermore) ; Leyton-Ortega, Vicente (Oak Ridge) ; Li, Ang (PNL, Richland ; Washington U., Seattle) ; Lin, Meifeng (Brookhaven) ; Liu, Junyu (Chicago U.) ; Lorente, Nicolas (Basque U., San Sebastian ; IKERBASQUE, Bilbao ; Donostia Intl. Phys. Ctr., San Sebastian) ; Luckow, Andre (Unlisted) ; Martiel, Simon (IBM Watson Res. Ctr.) ; Martin-Fernandez, Francisco (IBM Watson Res. Ctr.) ; Martonosi, Margaret (Princeton U.) ; Marvinney, Claire (Oak Ridge) ; Medina, Arcesio Castaneda (Fraunhofer Inst., Kaiserslautern) ; Merten, Dirk (Fraunhofer Inst., Kaiserslautern) ; Mezzacapo, Antonio (IBM Watson Res. Ctr.) ; Michielsen, Kristel (IAS, Julich) ; Mitra, Abhishek (U. Chicago (main)) ; Mittal, Tushar (IBM Watson Res. Ctr.) ; Moon, Kyungsun (Yonsei U.) ; Moore, Joel (UC, Berkeley ; LBL, Berkeley) ; Mostame, Sarah (IBM Watson Res. Ctr.) ; Motta, Mario (IBM Watson Res. Ctr.) ; Na, Young-Hye (IBM Watson Res. Ctr.) ; Nam, Yunseong (IBM Watson Res. Ctr.) ; Narang, Prineha (Brookhaven ; Cal State, L.A.) ; Ohnishi, Yu-ya (Toshiba, Kawasaki) ; Ottaviani, Daniele (CINECA) ; Otten, Matthew (Wisconsin U., Madison) ; Pakin, Scott (Los Alamos) ; Pascuzzi, Vincent R. (IBM Watson Res. Ctr.) ; Pednault, Edwin (IBM Watson Res. Ctr.) ; Piontek, Tomasz (Poznan Tech. U.) ; Pitera, Jed (IBM, San Jose) ; Rall, Patrick (IBM, Cambridge) ; Ravi, Gokul Subramanian (Michigan U.) ; Robertson, Niall (Unlisted, IE) ; Rossi, Matteo A.C. (Unlisted, FI) ; Rydlichowski, Piotr (Poznan Tech. U.) ; Ryu, Hoon (KISTI, Daejeon) ; Samsonidze, Georgy (Unlisted, DE) ; Sato, Mitsuhisa (RIKEN AICS, Kobe) ; Saurabh, Nishant (Utrecht U.) ; Sharma, Vidushi (IBM Watson Res. Ctr.) ; Sharma, Kunal (IBM Watson Res. Ctr.) ; Shin, Soyoung (IBM, San Jose) ; Slessman, George (Artep Inc.) ; Steiner, Mathias (Rio de Janeiro, IMPA) ; Sitdikov, Iskandar (IBM Watson Res. Ctr.) ; Suh, In-Saeng (Oak Ridge) ; Switzer, Eric D. (Donostia Intl. Phys. Ctr., San Sebastian ; IKERBASQUE, Bilbao) ; Tang, Wei (Princeton U.) ; Thompson, Joel (USRA, Huntsville) ; Todo, Synge (Tokyo U.) ; Tran, Minh C. (IBM, Cambridge) ; Trenev, Dimitar (Unlisted, US) ; Trott, Christian (Sandia) ; Tseng, Huan-Hsin (Brookhaven) ; Tubman, Norm M. (Unlisted, US) ; Tureci, Esin (Princeton U.) ; Valiñas, David García (IBM Watson Res. Ctr.) ; Vallecorsa, Sofia (CERN) ; Wever, Christopher (Unlisted, DE) ; Wojciechowski, Konrad (Poznan Tech. U.) ; Wu, Xiaodi (Maryland U.) ; Yoo, Shinjae (Brookhaven) ; Yoshioka, Nobuyuki (Tokyo U.) ; Yu, Victor Wen-zhe (Argonne, PHY) ; Yunoki, Seiji (RIKEN AICS, Kobe ; Nishina Ctr., RIKEN) ; Zhuk, Sergiy (Unlisted, IE) ; Zubarev, Dmitry (IBM Watson Res. Ctr.)
Publication	2024-05-31
Imprint	2023-12-14
Number of pages	45
Note	65 pages, 15 figures; comments welcome
In:	Future Gener. Comput. Syst. 160 (2024) 666-710
DOI	10.1016/j.future.2024.04.060 (publication)
Subject category	cond-mat.mtrl-sci ; quant-ph ; General Theoretical Physics
Abstract	Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming much of their simulation, analysis, and data resources. 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.
Copyright/License	preprint: (License: arXiv nonexclusive-distrib 1.0) publication: © 2024 Published by Elsevier B.V.