Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
Creators: name: Alexeev, Yuri
name: Amsler, Maximilian
name: Baity, Paul
name: Barroca, Marco Antonio
name: Bassini, Sanzio
name: Battelle, Torey
name: Camps, Daan
name: Casanova, David
name: Choi, Young Jai
name: Chong, Frederic T.
name: Chung, Charles
name: Codella, Chris
name: Corcoles, Antonio D.
name: Cruise, James
name: Di Meglio, Alberto
name: Dubois, Jonathan
name: Duran, Ivan
name: Eckl, Thomas
name: Economou, Sophia
name: Eidenbenz, Stephan
name: Elmegreen, Bruce
name: Fare, Clyde
name: Faro, Ismael
name: Fernández, Cristina Sanz
name: Ferreira, Rodrigo Neumann Barros
name: Fuji, Keisuke
name: Fuller, Bryce
name: Gagliardi, Laura
name: Galli, Giulia
name: Glick, Jennifer R.
name: Gobbi, Isacco
name: Gokhale, Pranav
name: Gonzalez, Salvador de la Puente
name: Greiner, Johannes
name: Gropp, Bill
name: Grossi, Michele
name: Gull, Emanuel
name: Healy, Burns
name: Huang, Benchen
name: Humble, Travis S.
name: Ito, Nobuyasu
name: Izmaylov, Artur F.
name: Javadi-Abhari, Ali
name: Jennewein, Douglas
name: Jha, Shantenu
name: Jiang, Liang
name: Jones, Barbara
name: de Jong, Wibe Albert
name: Jurcevic, Petar
name: Kirby, William
name: Kister, Stefan
name: Kitagawa, Masahiro
name: Klassen, Joel
name: Klymko, Katherine
name: Koh, Kwangwon
name: Kondo, Masaaki
name: Kurkcuoglu, Doga Murat
name: Kurowski, Krzysztof
name: Laino, Teodoro
name: Landfield, Ryan
name: Leininger, Matt
name: Leyton-Ortega, Vicente
name: Li, Ang
name: Lin, Meifeng
name: Liu, Junyu
name: Lorente, Nicolas
name: Luckow, Andre
name: Martiel, Simon
name: Martin-Fernandez, Francisco
name: Martonosi, Margaret
name: Marvinney, Claire
name: Medina, Arcesio Castaneda
name: Merten, Dirk
name: Mezzacapo, Antonio
name: Michielsen, Kristel
name: Mitra, Abhishek
name: Mittal, Tushar
name: Moon, Kyungsun
name: Moore, Joel
name: Motta, Mario
name: Na, Young-Hye
name: Nam, Yunseong
name: Narang, Prineha
name: Ohnishi, Yu-ya
name: Ottaviani, Daniele
name: Otten, Matthew
name: Pakin, Scott
name: Pascuzzi, Vincent R.
name: Penault, Ed
name: Piontek, Tomasz
name: Pitera, Jed
name: Rall, Patrick
name: Ravi, Gokul Subramanian
name: Robertson, Niall
name: Rossi, Matteo
name: Rydlichowski, Piotr
name: Ryu, Hoon
name: Samsonidze, Georgy
name: Sato, Mitsuhisa
name: Saurabh, Nishant
name: Sharma, Vidushi
name: Sharma, Kunal
name: Shin, Soyoung
name: Slessman, George
name: Steiner, Mathias
name: Sitdikov, Iskandar
name: Suh, In-Saeng
name: Switzer, Eric
name: Tang, Wei
name: Thompson, Joel
name: Todo, Synge
name: Tran, Minh
name: Trenev, Dimitar
name: Trott, Christian
name: Tseng, Huan-Hsin
name: Tureci, Esin
name: Valinas, David García
name: Vallecorsa, Sofia
name: Wever, Christopher
name: Wojciechowski, Konrad
name: Wu, Xiaodi
name: Yoo, Shinjae
name: Yoshioka, Nobuyuki
name: Yu, Victor Wen-zhe
name: Yunoki, Seiji
name: Zhuk, Sergiy
name: Zubarev, Dmitry
Publisher: name: arXiv
Year: 2023
Subjects: subject: Quantum Physics (quant-ph)
subject: Materials Science (cond-mat.mtrl-sci)
subject: FOS: Physical sciences
subject: FOS: Physical sciences

description: 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.
description: 65 pages, 15 figures; comments welcome