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Main Authors:	Alexeev, Yuri, Amsler, Maximilian, Baity, Paul, Barroca, Marco Antonio, Bassini, Sanzio, Battelle, Torey, Camps, Daan, Casanova, David, Choi, Young Jai, Chong, Frederic T., Chung, Charles, Codella, Chris, Corcoles, Antonio D., Cruise, James, Di Meglio, Alberto, Dubois, Jonathan, Duran, Ivan, Eckl, Thomas, Economou, Sophia, Eidenbenz, Stephan, Elmegreen, Bruce, Fare, Clyde, Faro, Ismael, Fernández, Cristina Sanz, Ferreira, Rodrigo Neumann Barros, Fuji, Keisuke, Fuller, Bryce, Gagliardi, Laura, Galli, Giulia, Glick, Jennifer R., Gobbi, Isacco, Gokhale, Pranav, Gonzalez, Salvador de la Puente, Greiner, Johannes, Gropp, Bill, Grossi, Michele, Gull, Emanuel, Healy, Burns, Huang, Benchen, Humble, Travis S., Ito, Nobuyasu, Izmaylov, Artur F., Javadi-Abhari, Ali, Jennewein, Douglas, Jha, Shantenu, Jiang, Liang, Jones, Barbara, de Jong, Wibe Albert, Jurcevic, Petar, Kirby, William, Kister, Stefan, Kitagawa, Masahiro, Klassen, Joel, Klymko, Katherine, Koh, Kwangwon, Kondo, Masaaki, Kurkcuoglu, Doga 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, Merten, Dirk, Mezzacapo, Antonio, Michielsen, Kristel, Mitra, Abhishek, Mittal, Tushar, Moon, Kyungsun, Moore, Joel, Motta, Mario, Na, Young-Hye, Nam, Yunseong, Narang, Prineha, Ohnishi, Yu-ya, Ottaviani, Daniele, Otten, Matthew, Pakin, Scott, Pascuzzi, Vincent R., Penault, Ed, Piontek, Tomasz, Pitera, Jed, Rall, Patrick, Ravi, Gokul Subramanian, Robertson, Niall, Rossi, Matteo, Rydlichowski, Piotr, Ryu, Hoon, Samsonidze, Georgy, Sato, Mitsuhisa, Saurabh, Nishant, Sharma, Vidushi, Sharma, Kunal, Shin, Soyoung, Slessman, George, Steiner, Mathias, Sitdikov, Iskandar, Suh, In-Saeng, Switzer, Eric, Tang, Wei, Thompson, Joel, Todo, Synge, Tran, Minh, Trenev, Dimitar, Trott, Christian, Tseng, Huan-Hsin, Tureci, Esin, Valinas, David García, Vallecorsa, Sofia, Wever, Christopher, Wojciechowski, Konrad, Wu, Xiaodi, Yoo, Shinjae, Yoshioka, Nobuyuki, Yu, Victor Wen-zhe, Yunoki, Seiji, Zhuk, Sergiy, Zubarev, Dmitry
Format:	Preprint
Published:	2023
Subjects:	Quantum Physics Materials Science
Online Access:	https://arxiv.org/abs/2312.09733
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_version_	1866929505241661440
author	Alexeev, Yuri Amsler, Maximilian Baity, Paul Barroca, Marco Antonio Bassini, Sanzio Battelle, Torey Camps, Daan Casanova, David Choi, Young Jai Chong, Frederic T. Chung, Charles Codella, Chris Corcoles, Antonio D. Cruise, James Di Meglio, Alberto Dubois, Jonathan Duran, Ivan Eckl, Thomas Economou, Sophia Eidenbenz, Stephan Elmegreen, Bruce Fare, Clyde Faro, Ismael Fernández, Cristina Sanz Ferreira, Rodrigo Neumann Barros Fuji, Keisuke Fuller, Bryce Gagliardi, Laura Galli, Giulia Glick, Jennifer R. Gobbi, Isacco Gokhale, Pranav Gonzalez, Salvador de la Puente Greiner, Johannes Gropp, Bill Grossi, Michele Gull, Emanuel Healy, Burns Huang, Benchen Humble, Travis S. Ito, Nobuyasu Izmaylov, Artur F. Javadi-Abhari, Ali Jennewein, Douglas Jha, Shantenu Jiang, Liang Jones, Barbara de Jong, Wibe Albert Jurcevic, Petar Kirby, William Kister, Stefan Kitagawa, Masahiro Klassen, Joel Klymko, Katherine Koh, Kwangwon Kondo, Masaaki Kurkcuoglu, Doga 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 Merten, Dirk Mezzacapo, Antonio Michielsen, Kristel Mitra, Abhishek Mittal, Tushar Moon, Kyungsun Moore, Joel Motta, Mario Na, Young-Hye Nam, Yunseong Narang, Prineha Ohnishi, Yu-ya Ottaviani, Daniele Otten, Matthew Pakin, Scott Pascuzzi, Vincent R. Penault, Ed Piontek, Tomasz Pitera, Jed Rall, Patrick Ravi, Gokul Subramanian Robertson, Niall Rossi, Matteo Rydlichowski, Piotr Ryu, Hoon Samsonidze, Georgy Sato, Mitsuhisa Saurabh, Nishant Sharma, Vidushi Sharma, Kunal Shin, Soyoung Slessman, George Steiner, Mathias Sitdikov, Iskandar Suh, In-Saeng Switzer, Eric Tang, Wei Thompson, Joel Todo, Synge Tran, Minh Trenev, Dimitar Trott, Christian Tseng, Huan-Hsin Tureci, Esin Valinas, David García Vallecorsa, Sofia Wever, Christopher Wojciechowski, Konrad Wu, Xiaodi Yoo, Shinjae Yoshioka, Nobuyuki Yu, Victor Wen-zhe Yunoki, Seiji Zhuk, Sergiy Zubarev, Dmitry
author_facet	Alexeev, Yuri Amsler, Maximilian Baity, Paul Barroca, Marco Antonio Bassini, Sanzio Battelle, Torey Camps, Daan Casanova, David Choi, Young Jai Chong, Frederic T. Chung, Charles Codella, Chris Corcoles, Antonio D. Cruise, James Di Meglio, Alberto Dubois, Jonathan Duran, Ivan Eckl, Thomas Economou, Sophia Eidenbenz, Stephan Elmegreen, Bruce Fare, Clyde Faro, Ismael Fernández, Cristina Sanz Ferreira, Rodrigo Neumann Barros Fuji, Keisuke Fuller, Bryce Gagliardi, Laura Galli, Giulia Glick, Jennifer R. Gobbi, Isacco Gokhale, Pranav Gonzalez, Salvador de la Puente Greiner, Johannes Gropp, Bill Grossi, Michele Gull, Emanuel Healy, Burns Huang, Benchen Humble, Travis S. Ito, Nobuyasu Izmaylov, Artur F. Javadi-Abhari, Ali Jennewein, Douglas Jha, Shantenu Jiang, Liang Jones, Barbara de Jong, Wibe Albert Jurcevic, Petar Kirby, William Kister, Stefan Kitagawa, Masahiro Klassen, Joel Klymko, Katherine Koh, Kwangwon Kondo, Masaaki Kurkcuoglu, Doga 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 Merten, Dirk Mezzacapo, Antonio Michielsen, Kristel Mitra, Abhishek Mittal, Tushar Moon, Kyungsun Moore, Joel Motta, Mario Na, Young-Hye Nam, Yunseong Narang, Prineha Ohnishi, Yu-ya Ottaviani, Daniele Otten, Matthew Pakin, Scott Pascuzzi, Vincent R. Penault, Ed Piontek, Tomasz Pitera, Jed Rall, Patrick Ravi, Gokul Subramanian Robertson, Niall Rossi, Matteo Rydlichowski, Piotr Ryu, Hoon Samsonidze, Georgy Sato, Mitsuhisa Saurabh, Nishant Sharma, Vidushi Sharma, Kunal Shin, Soyoung Slessman, George Steiner, Mathias Sitdikov, Iskandar Suh, In-Saeng Switzer, Eric Tang, Wei Thompson, Joel Todo, Synge Tran, Minh Trenev, Dimitar Trott, Christian Tseng, Huan-Hsin Tureci, Esin Valinas, David García Vallecorsa, Sofia Wever, Christopher Wojciechowski, Konrad Wu, Xiaodi Yoo, Shinjae Yoshioka, Nobuyuki Yu, Victor Wen-zhe Yunoki, Seiji Zhuk, Sergiy Zubarev, Dmitry
contents	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.
format	Preprint
id	arxiv_https___arxiv_org_abs_2312_09733
institution	arXiv
publishDate	2023
record_format	arxiv
spellingShingle	Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions Alexeev, Yuri Amsler, Maximilian Baity, Paul Barroca, Marco Antonio Bassini, Sanzio Battelle, Torey Camps, Daan Casanova, David Choi, Young Jai Chong, Frederic T. Chung, Charles Codella, Chris Corcoles, Antonio D. Cruise, James Di Meglio, Alberto Dubois, Jonathan Duran, Ivan Eckl, Thomas Economou, Sophia Eidenbenz, Stephan Elmegreen, Bruce Fare, Clyde Faro, Ismael Fernández, Cristina Sanz Ferreira, Rodrigo Neumann Barros Fuji, Keisuke Fuller, Bryce Gagliardi, Laura Galli, Giulia Glick, Jennifer R. Gobbi, Isacco Gokhale, Pranav Gonzalez, Salvador de la Puente Greiner, Johannes Gropp, Bill Grossi, Michele Gull, Emanuel Healy, Burns Huang, Benchen Humble, Travis S. Ito, Nobuyasu Izmaylov, Artur F. Javadi-Abhari, Ali Jennewein, Douglas Jha, Shantenu Jiang, Liang Jones, Barbara de Jong, Wibe Albert Jurcevic, Petar Kirby, William Kister, Stefan Kitagawa, Masahiro Klassen, Joel Klymko, Katherine Koh, Kwangwon Kondo, Masaaki Kurkcuoglu, Doga 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 Merten, Dirk Mezzacapo, Antonio Michielsen, Kristel Mitra, Abhishek Mittal, Tushar Moon, Kyungsun Moore, Joel Motta, Mario Na, Young-Hye Nam, Yunseong Narang, Prineha Ohnishi, Yu-ya Ottaviani, Daniele Otten, Matthew Pakin, Scott Pascuzzi, Vincent R. Penault, Ed Piontek, Tomasz Pitera, Jed Rall, Patrick Ravi, Gokul Subramanian Robertson, Niall Rossi, Matteo Rydlichowski, Piotr Ryu, Hoon Samsonidze, Georgy Sato, Mitsuhisa Saurabh, Nishant Sharma, Vidushi Sharma, Kunal Shin, Soyoung Slessman, George Steiner, Mathias Sitdikov, Iskandar Suh, In-Saeng Switzer, Eric Tang, Wei Thompson, Joel Todo, Synge Tran, Minh Trenev, Dimitar Trott, Christian Tseng, Huan-Hsin Tureci, Esin Valinas, David García Vallecorsa, Sofia Wever, Christopher Wojciechowski, Konrad Wu, Xiaodi Yoo, Shinjae Yoshioka, Nobuyuki Yu, Victor Wen-zhe Yunoki, Seiji Zhuk, Sergiy Zubarev, Dmitry Quantum Physics Materials Science 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.
title	Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
topic	Quantum Physics Materials Science
url	https://arxiv.org/abs/2312.09733

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