guest ::
| Home > Publications database > Quantum-centric supercomputing for materials science: A perspective on challenges and future directions > print |
| Home > Publications database > Quantum-centric supercomputing for materials science: A perspective on challenges and future directions > print |
| 001 | 1037653 | ||
| 005 | 20250203124523.0 | ||
| 024 | 7 | _ | |a 10.1016/j.future.2024.04.060 |2 doi |
| 024 | 7 | _ | |a 0167-739X |2 ISSN |
| 024 | 7 | _ | |a 1872-7115 |2 ISSN |
| 024 | 7 | _ | |a 10.34734/FZJ-2025-00818 |2 datacite_doi |
| 024 | 7 | _ | |a WOS:001272127600001 |2 WOS |
| 037 | _ | _ | |a FZJ-2025-00818 |
| 082 | _ | _ | |a 004 |
| 100 | 1 | _ | |a Alexeev, Yuri |0 P:(DE-HGF)0 |b 0 |
| 245 | _ | _ | |a Quantum-centric supercomputing for materials science: A perspective on challenges and future directions |
| 260 | _ | _ | |a Amsterdam [u.a.] |c 2024 |b Elsevier Science |
| 336 | 7 | _ | |a article |2 DRIVER |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1737445508_5303 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 520 | _ | _ | |a 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. |
| 536 | _ | _ | |a 5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) |0 G:(DE-HGF)POF4-5111 |c POF4-511 |f POF IV |x 0 |
| 536 | _ | _ | |a 5122 - Future Computing & Big Data Systems (POF4-512) |0 G:(DE-HGF)POF4-5122 |c POF4-512 |f POF IV |x 1 |
| 588 | _ | _ | |a Dataset connected to CrossRef, Journals: juser.fz-juelich.de |
| 700 | 1 | _ | |a Amsler, Maximilian |0 P:(DE-HGF)0 |b 1 |
| 700 | 1 | _ | |a Barroca, Marco Antonio |0 P:(DE-HGF)0 |b 2 |
| 700 | 1 | _ | |a Bassini, Sanzio |0 P:(DE-HGF)0 |b 3 |
| 700 | 1 | _ | |a Battelle, Torey |0 P:(DE-HGF)0 |b 4 |
| 700 | 1 | _ | |a Camps, Daan |0 P:(DE-HGF)0 |b 5 |
| 700 | 1 | _ | |a Casanova, David |0 P:(DE-HGF)0 |b 6 |
| 700 | 1 | _ | |a Choi, Young Jay |0 P:(DE-HGF)0 |b 7 |
| 700 | 1 | _ | |a Chong, Frederic T. |0 P:(DE-HGF)0 |b 8 |
| 700 | 1 | _ | |a Chung, Charles |0 P:(DE-HGF)0 |b 9 |
| 700 | 1 | _ | |a Codella, Christopher |0 P:(DE-HGF)0 |b 10 |
| 700 | 1 | _ | |a Córcoles, Antonio D. |0 P:(DE-HGF)0 |b 11 |
| 700 | 1 | _ | |a Cruise, James |0 P:(DE-HGF)0 |b 12 |
| 700 | 1 | _ | |a Di Meglio, Alberto |0 P:(DE-HGF)0 |b 13 |
| 700 | 1 | _ | |a Duran, Ivan |0 P:(DE-HGF)0 |b 14 |
| 700 | 1 | _ | |a Eckl, Thomas |0 P:(DE-HGF)0 |b 15 |
| 700 | 1 | _ | |a Economou, Sophia |0 P:(DE-HGF)0 |b 16 |
| 700 | 1 | _ | |a Eidenbenz, Stephan |0 P:(DE-HGF)0 |b 17 |
| 700 | 1 | _ | |a Elmegreen, Bruce |0 P:(DE-HGF)0 |b 18 |
| 700 | 1 | _ | |a Fare, Clyde |0 P:(DE-HGF)0 |b 19 |
| 700 | 1 | _ | |a Faro, Ismael |0 P:(DE-HGF)0 |b 20 |
| 700 | 1 | _ | |a Fernández, Cristina Sanz |0 P:(DE-HGF)0 |b 21 |
| 700 | 1 | _ | |a Ferreira, Rodrigo Neumann Barros |0 P:(DE-HGF)0 |b 22 |
| 700 | 1 | _ | |a Fuji, Keisuke |0 P:(DE-HGF)0 |b 23 |
| 700 | 1 | _ | |a Fuller, Bryce |0 P:(DE-HGF)0 |b 24 |
| 700 | 1 | _ | |a Gagliardi, Laura |0 P:(DE-HGF)0 |b 25 |
| 700 | 1 | _ | |a Galli, Giulia |0 P:(DE-HGF)0 |b 26 |
| 700 | 1 | _ | |a Glick, Jennifer R. |0 P:(DE-HGF)0 |b 27 |
| 700 | 1 | _ | |a Gobbi, Isacco |0 P:(DE-HGF)0 |b 28 |
| 700 | 1 | _ | |a Gokhale, Pranav |0 P:(DE-HGF)0 |b 29 |
| 700 | 1 | _ | |a de la Puente Gonzalez, Salvador |0 P:(DE-HGF)0 |b 30 |
| 700 | 1 | _ | |a Greiner, Johannes |0 P:(DE-HGF)0 |b 31 |
| 700 | 1 | _ | |a Gropp, Bill |0 P:(DE-HGF)0 |b 32 |
| 700 | 1 | _ | |a Grossi, Michele |0 P:(DE-HGF)0 |b 33 |
| 700 | 1 | _ | |a Gull, Emanuel |0 P:(DE-HGF)0 |b 34 |
| 700 | 1 | _ | |a Healy, Burns |0 P:(DE-HGF)0 |b 35 |
| 700 | 1 | _ | |a Hermes, Matthew R. |0 P:(DE-HGF)0 |b 36 |
| 700 | 1 | _ | |a Huang, Benchen |0 P:(DE-HGF)0 |b 37 |
| 700 | 1 | _ | |a Humble, Travis S. |0 P:(DE-HGF)0 |b 38 |
| 700 | 1 | _ | |a Ito, Nobuyasu |0 P:(DE-HGF)0 |b 39 |
| 700 | 1 | _ | |a Izmaylov, Artur F. |0 P:(DE-HGF)0 |b 40 |
| 700 | 1 | _ | |a Javadi-Abhari, Ali |0 P:(DE-HGF)0 |b 41 |
| 700 | 1 | _ | |a Jennewein, Douglas |0 P:(DE-HGF)0 |b 42 |
| 700 | 1 | _ | |a Jha, Shantenu |0 P:(DE-HGF)0 |b 43 |
| 700 | 1 | _ | |a Jiang, Liang |0 P:(DE-HGF)0 |b 44 |
| 700 | 1 | _ | |a Jones, Barbara |0 P:(DE-HGF)0 |b 45 |
| 700 | 1 | _ | |a de Jong, Wibe Albert |0 P:(DE-HGF)0 |b 46 |
| 700 | 1 | _ | |a Jurcevic, Petar |0 P:(DE-HGF)0 |b 47 |
| 700 | 1 | _ | |a Kirby, William |0 P:(DE-HGF)0 |b 48 |
| 700 | 1 | _ | |a Kister, Stefan |0 P:(DE-HGF)0 |b 49 |
| 700 | 1 | _ | |a Kitagawa, Masahiro |0 P:(DE-HGF)0 |b 50 |
| 700 | 1 | _ | |a Klassen, Joel |0 P:(DE-HGF)0 |b 51 |
| 700 | 1 | _ | |a Klymko, Katherine |0 P:(DE-HGF)0 |b 52 |
| 700 | 1 | _ | |a Koh, Kwangwon |0 P:(DE-HGF)0 |b 53 |
| 700 | 1 | _ | |a Kondo, Masaaki |0 P:(DE-HGF)0 |b 54 |
| 700 | 1 | _ | |a Kürkçüog̃lu, Dog̃a Murat |0 P:(DE-HGF)0 |b 55 |
| 700 | 1 | _ | |a Kurowski, Krzysztof |0 P:(DE-HGF)0 |b 56 |
| 700 | 1 | _ | |a Laino, Teodoro |0 P:(DE-HGF)0 |b 57 |
| 700 | 1 | _ | |a Landfield, Ryan |0 P:(DE-HGF)0 |b 58 |
| 700 | 1 | _ | |a Leininger, Matt |0 P:(DE-HGF)0 |b 59 |
| 700 | 1 | _ | |a Leyton-Ortega, Vicente |0 P:(DE-HGF)0 |b 60 |
| 700 | 1 | _ | |a Li, Ang |0 P:(DE-HGF)0 |b 61 |
| 700 | 1 | _ | |a Lin, Meifeng |0 P:(DE-HGF)0 |b 62 |
| 700 | 1 | _ | |a Liu, Junyu |0 P:(DE-HGF)0 |b 63 |
| 700 | 1 | _ | |a Lorente, Nicolas |0 P:(DE-HGF)0 |b 64 |
| 700 | 1 | _ | |a Luckow, Andre |0 P:(DE-HGF)0 |b 65 |
| 700 | 1 | _ | |a Martiel, Simon |0 P:(DE-HGF)0 |b 66 |
| 700 | 1 | _ | |a Martin-Fernandez, Francisco |0 P:(DE-HGF)0 |b 67 |
| 700 | 1 | _ | |a Martonosi, Margaret |0 P:(DE-HGF)0 |b 68 |
| 700 | 1 | _ | |a Marvinney, Claire |0 P:(DE-HGF)0 |b 69 |
| 700 | 1 | _ | |a Medina, Arcesio Castaneda |0 P:(DE-HGF)0 |b 70 |
| 700 | 1 | _ | |a Merten, Dirk |0 P:(DE-HGF)0 |b 71 |
| 700 | 1 | _ | |a Mezzacapo, Antonio |0 0009-0007-8224-4517 |b 72 |e Corresponding author |
| 700 | 1 | _ | |a Michielsen, Kristel |0 P:(DE-Juel1)138295 |b 73 |u fzj |
| 700 | 1 | _ | |a Mitra, Abhishek |0 P:(DE-HGF)0 |b 74 |
| 700 | 1 | _ | |a Mittal, Tushar |0 P:(DE-HGF)0 |b 75 |
| 700 | 1 | _ | |a Moon, Kyungsun |0 P:(DE-HGF)0 |b 76 |
| 700 | 1 | _ | |a Moore, Joel |0 P:(DE-HGF)0 |b 77 |
| 700 | 1 | _ | |a Mostame, Sarah |0 P:(DE-HGF)0 |b 78 |
| 700 | 1 | _ | |a Motta, Mario |0 P:(DE-HGF)0 |b 79 |
| 700 | 1 | _ | |a Na, Young-Hye |0 P:(DE-HGF)0 |b 80 |
| 700 | 1 | _ | |a Nam, Yunseong |0 P:(DE-HGF)0 |b 81 |
| 700 | 1 | _ | |a Narang, Prineha |0 P:(DE-HGF)0 |b 82 |
| 700 | 1 | _ | |a Ohnishi, Yu-ya |0 P:(DE-HGF)0 |b 83 |
| 700 | 1 | _ | |a Ottaviani, Daniele |0 P:(DE-HGF)0 |b 84 |
| 700 | 1 | _ | |a Otten, Matthew |0 P:(DE-HGF)0 |b 85 |
| 700 | 1 | _ | |a Pakin, Scott |0 P:(DE-HGF)0 |b 86 |
| 700 | 1 | _ | |a Pascuzzi, Vincent R. |0 P:(DE-HGF)0 |b 87 |
| 700 | 1 | _ | |a Pednault, Edwin |0 P:(DE-HGF)0 |b 88 |
| 700 | 1 | _ | |a Piontek, Tomasz |0 P:(DE-HGF)0 |b 89 |
| 700 | 1 | _ | |a Pitera, Jed |0 P:(DE-HGF)0 |b 90 |
| 700 | 1 | _ | |a Rall, Patrick |0 P:(DE-HGF)0 |b 91 |
| 700 | 1 | _ | |a Ravi, Gokul Subramanian |0 P:(DE-HGF)0 |b 92 |
| 700 | 1 | _ | |a Robertson, Niall |0 P:(DE-HGF)0 |b 93 |
| 700 | 1 | _ | |a Rossi, Matteo A. C. |0 P:(DE-HGF)0 |b 94 |
| 700 | 1 | _ | |a Rydlichowski, Piotr |0 P:(DE-HGF)0 |b 95 |
| 700 | 1 | _ | |a Ryu, Hoon |0 P:(DE-HGF)0 |b 96 |
| 700 | 1 | _ | |a Samsonidze, Georgy |0 P:(DE-HGF)0 |b 97 |
| 700 | 1 | _ | |a Sato, Mitsuhisa |0 P:(DE-HGF)0 |b 98 |
| 700 | 1 | _ | |a Saurabh, Nishant |0 P:(DE-HGF)0 |b 99 |
| 700 | 1 | _ | |a Sharma, Vidushi |0 P:(DE-HGF)0 |b 100 |
| 700 | 1 | _ | |a Sharma, Kunal |0 P:(DE-HGF)0 |b 101 |
| 700 | 1 | _ | |a Shin, Soyoung |0 P:(DE-HGF)0 |b 102 |
| 700 | 1 | _ | |a Slessman, George |0 P:(DE-HGF)0 |b 103 |
| 700 | 1 | _ | |a Steiner, Mathias |0 P:(DE-HGF)0 |b 104 |
| 700 | 1 | _ | |a Sitdikov, Iskandar |0 P:(DE-HGF)0 |b 105 |
| 700 | 1 | _ | |a Suh, In-Saeng |0 P:(DE-HGF)0 |b 106 |
| 700 | 1 | _ | |a Switzer, Eric D. |0 P:(DE-HGF)0 |b 107 |
| 700 | 1 | _ | |a Tang, Wei |0 P:(DE-HGF)0 |b 108 |
| 700 | 1 | _ | |a Thompson, Joel |0 P:(DE-HGF)0 |b 109 |
| 700 | 1 | _ | |a Todo, Synge |0 P:(DE-HGF)0 |b 110 |
| 700 | 1 | _ | |a Tran, Minh C. |0 P:(DE-HGF)0 |b 111 |
| 700 | 1 | _ | |a Trenev, Dimitar |0 P:(DE-HGF)0 |b 112 |
| 700 | 1 | _ | |a Trott, Christian |0 P:(DE-HGF)0 |b 113 |
| 700 | 1 | _ | |a Tseng, Huan-Hsin |0 P:(DE-HGF)0 |b 114 |
| 700 | 1 | _ | |a Tubman, Norm M. |0 P:(DE-HGF)0 |b 115 |
| 700 | 1 | _ | |a Tureci, Esin |0 P:(DE-HGF)0 |b 116 |
| 700 | 1 | _ | |a Valiñas, David García |0 P:(DE-HGF)0 |b 117 |
| 700 | 1 | _ | |a Vallecorsa, Sofia |0 P:(DE-HGF)0 |b 118 |
| 700 | 1 | _ | |a Wever, Christopher |0 P:(DE-HGF)0 |b 119 |
| 700 | 1 | _ | |a Wojciechowski, Konrad |0 P:(DE-HGF)0 |b 120 |
| 700 | 1 | _ | |a Wu, Xiaodi |0 P:(DE-HGF)0 |b 121 |
| 700 | 1 | _ | |a Yoo, Shinjae |0 P:(DE-HGF)0 |b 122 |
| 700 | 1 | _ | |a Yoshioka, Nobuyuki |0 P:(DE-HGF)0 |b 123 |
| 700 | 1 | _ | |a Yu, Victor Wen-zhe |0 P:(DE-HGF)0 |b 124 |
| 700 | 1 | _ | |a Yunoki, Seiji |0 P:(DE-HGF)0 |b 125 |
| 700 | 1 | _ | |a Zhuk, Sergiy |0 P:(DE-HGF)0 |b 126 |
| 700 | 1 | _ | |a Zubarev, Dmitry |0 P:(DE-HGF)0 |b 127 |
| 773 | _ | _ | |a 10.1016/j.future.2024.04.060 |g Vol. 160, p. 666 - 710 |0 PERI:(DE-600)2020551-X |p 666 - 710 |t Future generation computer systems |v 160 |y 2024 |x 0167-739X |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/1037653/files/2312.09733v3.pdf |y OpenAccess |
| 909 | C | O | |o oai:juser.fz-juelich.de:1037653 |p openaire |p open_access |p VDB |p driver |p dnbdelivery |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 73 |6 P:(DE-Juel1)138295 |
| 913 | 1 | _ | |a DE-HGF |b Key Technologies |l Engineering Digital Futures – Supercomputing, Data Management and Information Security for Knowledge and Action |1 G:(DE-HGF)POF4-510 |0 G:(DE-HGF)POF4-511 |3 G:(DE-HGF)POF4 |2 G:(DE-HGF)POF4-500 |4 G:(DE-HGF)POF |v Enabling Computational- & Data-Intensive Science and Engineering |9 G:(DE-HGF)POF4-5111 |x 0 |
| 913 | 1 | _ | |a DE-HGF |b Key Technologies |l Engineering Digital Futures – Supercomputing, Data Management and Information Security for Knowledge and Action |1 G:(DE-HGF)POF4-510 |0 G:(DE-HGF)POF4-512 |3 G:(DE-HGF)POF4 |2 G:(DE-HGF)POF4-500 |4 G:(DE-HGF)POF |v Supercomputing & Big Data Infrastructures |9 G:(DE-HGF)POF4-5122 |x 1 |
| 914 | 1 | _ | |y 2024 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0200 |2 StatID |b SCOPUS |d 2024-12-17 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0300 |2 StatID |b Medline |d 2024-12-17 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)1160 |2 StatID |b Current Contents - Engineering, Computing and Technology |d 2024-12-17 |
| 915 | _ | _ | |a JCR |0 StatID:(DE-HGF)0100 |2 StatID |b FUTURE GENER COMP SY : 2022 |d 2024-12-17 |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0113 |2 StatID |b Science Citation Index Expanded |d 2024-12-17 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0150 |2 StatID |b Web of Science Core Collection |d 2024-12-17 |
| 915 | _ | _ | |a OpenAccess |0 StatID:(DE-HGF)0510 |2 StatID |
| 915 | _ | _ | |a IF >= 5 |0 StatID:(DE-HGF)9905 |2 StatID |b FUTURE GENER COMP SY : 2022 |d 2024-12-17 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0160 |2 StatID |b Essential Science Indicators |d 2024-12-17 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0199 |2 StatID |b Clarivate Analytics Master Journal List |d 2024-12-17 |
| 920 | 1 | _ | |0 I:(DE-Juel1)JSC-20090406 |k JSC |l Jülich Supercomputing Center |x 0 |
| 980 | 1 | _ | |a FullTexts |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a UNRESTRICTED |
| 980 | _ | _ | |a I:(DE-Juel1)JSC-20090406 |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|