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Quantum-centric supercomputing for Materials Science: A Perspective on Challenges and Future Directions

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arXiv 2023年

作者： Alexeev, Yuri Amsler, Maximilian Barroca, Marco Antonio Bassini, Sanzio Battelle, Torey Camps, Daan Casanova, David Choi, Young Jai Chong, Frederic T. Chung, Charles Codella, Christopher Córcoles, Antonio D. Cruise, James Di Meglio, Alberto 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 de la Puente Gonzalez, Salvador Greiner, Johannes Gropp, Bill Grossi, Michele Gull, Emanuel Healy, Burns Hermes, Matthew R. 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 Kürkçüoglu, 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 Mostame, Sarah Motta, Mario Na, Young-Hye Nam, Yunseong Narang, Prineha Ohnishi, Yu-Ya Ottaviani, Daniele Otten, Matthew Pakin, Scott Pascuzzi, Vincent R. Pednault, Edwin Piontek, Tomasz Pitera, Jed Rall, Patrick Ravi, Gokul Subramanian Robertson, Niall Rossi, Matteo A.C. 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 D. Tang, Wei Thompson, Joel Todo, Synge Tran, Minh C. Trenev, Dimitar Trott, Christian Tseng, Huan-Hsin Tubman, Norm M. Tureci, Esin Valiñas, David García Vallecorsa, Sofia Wever, Christopher Wojciechowski, Konrad Wu, Xiaodi Yoo, Shinjae Yoshioka, Argonne National Laboratory LemontIL60439 United States Corporate Sector Research and Advance Engineering Robert Bosch GmbH Robert-Bosch-Campus 1 RenningenD-71272 Germany IBM Research RJ Rio de Janeiro20031-170 Brazil Centro Brasileiro de Pesquisas Físicas RJ Rio de Janeiro22290-180 Brazil CINECA via Magnanelli 6/3 BO Casalecchio di Reno40033 Italy Arizona State University TempeAZ United States National Energy Research Scientific Computing Center Lawrence Berkeley National Laboratory BerkeleyCA United States Euskadi Donostia-San Sebastián20018 Spain Ikerbasque Basque Foundation for Science Bilbao48009 Spain Department of Physics Yonsei University Seoul03722 Korea Republic of University of Chicago ChicagoIL United States IBM Quantum IBM T.J. Watson Research Center Yorktown Heights NY10598 United States Cambridge Consultants part of Capgemini Invent Cambridge United Kingdom Geneva1211 Switzerland Virginia Tech BlacksburgVA24061 United States Los Alamos National Laboratory Los AlamosNM87545 United States Osaka University Osaka560-8531 Japan Department of Chemistry Chicago Center for Theoretical Chemistry University of Chicago ChicagoIL United States Fraunhofer ITWM Rheinland-Pfalz Kaiserslautern67663 Germany Infleqtion ChicagoIL60622 United States University of Illinois Urbana-Champaign United States University of Michigan Ann ArborMI48109 United States Research Office Oak Ridge National Laboratory One Bethel Valley Road Oak RidgeTN37831 United States Hyogo Kobe650-0047 Japan Chemical Physics Theory Group Department of Chemistry University of Toronto TorontoONM5S 3H6 Canada Department of Physical and Environmental Sciences University of Toronto Scarborough TorontoONM1C 1A4 Canada Brookhaven National Laboratory UptonNY United States Rutgers University New BrunswickNJ United States IBM Quantum Almaden Research Center San JoseCA95120 United States Applied Mathematics and Computational Research Division

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. Copyright © 2023, The Authors. All rights reserved.

关键词： Characterization (materials science)

Bogoliubov-Cherenkov radiation in an atom laser

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Physical Review A 2018年第6期97卷 063601-063601页

作者： B. M. Henson Xuguang Yue S. S. Hodgman D. K. Shin L. A. Smirnov E. A. Ostrovskaya X. W. Guan A. G. Truscott Laser Physics Centre Research School of Physics and Engineering The Australian National University Canberra ACT 2601 Australia State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics Wuhan Institute of Physics and Mathematics Chinese Academy of Sciences Wuhan 430071 China Institute for Applied Physics Russian Academy of Sciences Nizhny Novgorod Russia Research Institute for Supercomputing Lobachevsky State University of Nizhny Novgorod Nizhny Novgorod Russia Nonlinear Physics Centre Research School of Physics and Engineering The Australian National University Canberra ACT 2601 Australia

We develop a simple yet powerful technique to study Bogoliubov-Cherenkov radiation by producing a pulsed atom laser from a strongly confined Bose-Einstein condensate. Such radiation results when the atom laser pulse falls past a Bose-Einstein condensate at high-hypersonic speeds, modifying the spatial profile to display a characteristic twin jet structure and a complicated interference pattern. The experimental observations are in excellent agreement with mean-field numerical simulations and an analytic theory. Due to the highly hypersonic regime reached in our experiment, this system offers a highly controllable platform for future studies of condensed-matter analogs of quantum electrodynamics at ultrarelativistic speeds.

关键词： Atom lasers Atom optics Bose-Einstein condensates Nonlinear waves

Tuning the Legacy Survey of Space and Time (LSST) Observing Strategy for Solar System Science

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arXiv 2023年

作者： Schwamb, Megan E. Jones, R. Lynne Yoachim, Peter Volk, Kathryn Dorsey, Rosemary C. Opitom, Cyrielle Greenstreet, Sarah Lister, Tim Snodgrass, Colin Bolin, Bryce T. Inno, Laura Bannister, Michele T. Eggl, Siegfried Solontoi, Michael Kelley, Michael S.P. Jurić, Mario Lin, Hsing Wen Ragozzine, Darin Bernardinelli, Pedro H. Chesley, Steven R. Daylan, Tansu Ďurech, Josef Fraser, Wesley C. Granvik, Mikael Knight, Matthew M. Lisse, Carey M. Malhotra, Renu Oldroyd, William J. Thirouin, Audrey Ye, Quanzhi Astrophysics Research Centre School of Mathematics and Physics Queen’s University Belfast BelfastBT7 1NN United Kingdom Rubin Observatory 950 N. Cherry Ave. TucsonAZ85719 United States Aerotek Suite 150 4321 Still Creek Drive BurnabyBCV5C6S Canada Department of Astronomy University of Washington 3910 15th Ave NE SeattleWA98195 United States Lunar and Planetary Laboratory The University of Arizona 1629 E University Blvd TucsonAZ85721 United States Planetary Science Institute 11700 East Fort Lowell Suite 106 TucsonAZ85719 United States School of Physical and Chemical Sciences — Te Kura Matū University of Canterbury Private Bag 4800 Christchurch8140 New Zealand Institute for Astronomy University of Edinburgh Royal Observatory EdinburghEH9 3HJ United Kingdom DiRAC Institute The Department of Astronomy University of Washington 3910 15th Ave NE SeattleWA98195 United States Las Cumbres Observatory 6740 Cortona Drive Suite 102 GoletaCA93117 United States Goddard Space Flight Center 8800 Greenbelt Road GreenbeltMD20771 United States Division of Physics Mathematics and Astronomy California Institute of Technology PasadenaCA91125 United States Infrared Processing and Analysis Center California Institute of Technology PasadenaCA91125 United States Science and Technology Department Parthenope University of Naples CDN IC4 Naples80143 Italy INAF-Osservatorio Astronomico di Capodimonte Salita Moraliello 16 Naples80131 Italy Department of Aerospace Engineering University of Illinois at Urbana-Champaign UrbanaIL61801 United States Department of Astronomy University of Illinois at Urbana-Champaign UrbanaIL61801 United States National Center for Supercomputing Applications University of Illinois at Urbana-Champaign UrbanaIL61801 United States IMCCE Paris Observatory 77 Avenue Denfert-Rochereau Paris75014 France Department of Physics and Engineering Monmouth College 700 E Broadway MonmouthIL61462 United States Department of Ast

The Vera C. Rubin Observatory is expected to start the Legacy Survey of Space and Time (LSST) in early to mid-2025. This multi-band wide-field synoptic survey will transform our view of the solar system, with the discovery and monitoring of over 5 million small bodies. The final survey strategy chosen for LSST has direct implications on the discoverability and characterization of solar system minor planets and passing interstellar objects. Creating an inventory of the solar system is one of the four main LSST science drivers. The LSST observing cadence is a complex optimization problem that must balance the priorities and needs of all the key LSST science areas. To design the best LSST survey strategy, a series of operation simulations using the Rubin Observatory scheduler have been generated to explore the various options for tuning observing parameters and prioritizations. We explore the impact of the various simulated LSST observing strategies on studying the solar system’s small body reservoirs. We examine what are the best observing scenarios and review what are the important considerations for maximizing LSST solar system science. In general, most of the LSST cadence simulations produce ±5% or less variations in our chosen key metrics, but a subset of the simulations significantly hinder science returns with much larger losses in the discovery and light curve metrics. © 2023, CC BY.

关键词： Observatories

How bacterial cells and colonies move on solid substrates

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arXiv 2018年

作者： Ponisch, Wolfram Weber, Christoph A. Zaburdaev, Vasily Max Planck Institute for Physics of Complex Systems Dresden01187 Germany Mrc Laboratory for Molecular Cell Biology University College London LondonWC1E 6BT United Kingdom Paulson School of Engineering and Applied Sciences Harvard University CambridgeMA02138 United States Institute of Supercomputing Technologies Lobachevsky State University of Nizhny Novgorod Nizhny Novgorod603140 Russia Friedrich-Alexander-Universitat Erlangen-Nurnberg Erlangen91058 Germany

Many bacteria rely on active cell appendages, such as type IV pili, to move over substrates and interact with neighboring cells. Here, we study the motion of individual cells and bacterial colonies, mediated by the collective interactions of multiple pili. It was shown experimentally that the substrate motility of Neisseria gonorrhoeae cells can be described as a persistent random walk with a persistence length that exceeds the mean pili length. Moreover, the persistence length increases for a higher number of pili per cell. With the help of a simple, tractable stochastic model, we test whether a tug-of-war without directional memory can explain the persistent motion of single Neisseria gonorrhoeae cells. While persistent motion of single cells indeed emerges naturally in the model, a tug-of-war alone is not capable of explaining the motility of microcolonies, which becomes weaker with increasing colony size. We suggest sliding friction between the microcolonies and the substrate as the missing ingredient. While such friction almost does not afiect the general mechanism of single cell motility, it has a strong effect on colony motility. We validate the theoretical predictions by using a three-dimensional computational model that includes explicit details of the pili dynamics, force generation and geometry of cells. Copyright © 2018, The Authors. All rights reserved.

关键词： Cells

Bond Strength Between Reinforcing Steel and Different Types of Concrete

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Procedia engineering 2017年 190卷 243-247页

作者： Vlastimil Bilek Sabina Bonczková Jan Hurta David Pytlík Martin Mrovec Faculty of Civil Engineering VSB-TU of Ostrava L.Podeste 1875708 33 Ostrava - Poruba Czech Republic Department of Applied Mathematics & IT4Innovations - National Supercomputing Center VŠB - TU of Ostrava Czech Republic

The present paper discusses bond strength between reinforcing steel and three types of concretes. The first type of concrete was concrete based on Portland cement. Two concretes were prepared - the first with a low content of cement and the second with a relatively high content of cement. The second type of concrete was alkali activated concrete, containing slag, and it was activated with a mixture of sodium water glass and potassium hydroxide. Similar concretes were prepared - the first with a low content of binder and the second with a high content of binder. Finally, the third type of concrete was designed using hybrid cement, containing slag and Portland cement, and it was activated with sodium carbonate. Similar concretes were prepared as in the previous cases. Bond strength was measured using the pull-out test. Usually, alkali activated concrete is considered to have a better bond with steel in comparison with Portland cement based concrete. The bond between hybrid cement based concrete and steel is very hard to evaluate. The results are important not only for the evaluation of bond between steel and concrete, but also for the development of alkali-activated or hybrid cement based steel-fibre concretes.

关键词： bond strength alkali activated concrete hybrid cement reinforcement steel bar

Qualitative analysis of different Lamb wave excitation methods 55

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Qualitative analysis of different Lamb wave excitation metho...

55th International Scientific Conference on Experimental Stress Analysis 2017, EAN 2017

作者： Šofer, Pavel Šofer, Michal Ferfecki, Petr Marek, Martin Department of Control Systems and Instrumentation Faculty of Mechanical Engineering VŠB-TU Ostrava 17. listopadu 15/2172 Ostrava-Poruba708 33 Czech Republic Department of Applied Mechanics Faculty of Mechanical Engineering VŠB-TU Ostrava 17. listopadu 15/2172 Ostrava-Poruba708 33 Czech Republic IT4Innovations National Supercomputing Center VŠB-Technical University of Ostrava Studentská 6231/1B Ostrava-Poruba708 33 Czech Republic

ISBN: (纸本)9788055331676

Guided Lamb waves are widely used for qualitative analysis of damage in various types of structures. An important factor for generally successful analysis is the incorporation of suitable excitation method of the desired mode of Lamb wave. This article is aimed to qualitatively evaluate four different methods of excitation of a particular mode of Lamb wave, namely excitation by longitudinal waves with the use of liquid and plexiglass wedge, excitation by longitudinal waves with the use of comb-structure element and excitation by longitudinal waves with the use of the transducer in itself, placed on the surface. © 2017 Technical University of Košice - Faculty of Mechanical engineering.

关键词： Surface waves

Experimental construction of Lamb wave dispersion curves in plates 55

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Experimental construction of Lamb wave dispersion curves in ...

55th International Scientific Conference on Experimental Stress Analysis 2017, EAN 2017

作者： Šofer, Michal Ferfecki, Petr Šofer, Pavel Department of Applied Mechanics Faculty of Mechanical Engineering VŠB-TU Ostrava 17. listopadu 15/2127 Ostrava-Poruba708 33 Czech Republic IT4Innovations National Supercomputing Center VŠB-Technical University of Ostrava Studentská 6231/1B Ostrava-Poruba708 33 Czech Republic Department of Control Systems and Instrumentation Faculty of Mechanical Engineering VŠB-TU Ostrava 17. listopadu 15/2127 Ostrava-Poruba708 33 Czech Republic

ISBN: (纸本)9788055331676

The main aim of presented paper is experimental obtaining of Lamb wave dispersion curves in plates using broadband ultrasonic and acoustic emission transducers with additional converters facilitating the measurement of wavelength. The paper contains procedures of experimental investigation of phase as well as group velocity of the particular modes of Lamb wave and presents findings related to the effect of geometry on properties of particular propagation modes of Lamb wave. © 2017 Technical University of Košice - Faculty of Mechanical engineering.

关键词： Surface waves

The CECAM Electronic Structure Library and the modular software development paradigm

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arXiv 2020年

作者： Oliveira, Micael J. T. Papior, Nick Pouillon, Yann Blum, Volker Artacho, Emilio Caliste, Damien Corsetti, Fabiano Gironcoli, Stefanode Elena, Alin M. Garca, Alberto Garca-Suarez, Vctor M. Genovese, Luigi Huhn, William P. Huhs, Georg Kokott, Sebastian Kucukbenli, Emine Larsen, Ask H. Lazzaro, Alo Lebedeva, Irina V. Li, Yingzhou Lopez-Duran, David Lopez-Tarifa, Pablo Luders, Martin Marques, Miguel A. L. Minar, Jan Mohr, Stephan Mosto, Arash A. O'Cais, Alan Payne, Mike C. Ruh, Thomas Smith, Daniel G. A. Soler, Jose M. Strubbe, David A. Tancogne-Dejean, Nicolas Tildesley, Dominic Torrent, Marc Wen-Zhe, Victor Max Planck Institute for the Structure and Dynamics of Matter HamburgD-22761 Germany DTU Computing Center Technical University of Denmark Lyngby2800 Denmark Departamento CITIMAC Universidad de Cantabria Santander Spain Simune Atomistics San Sebastian20018 Spain Department of Mechanical Engineering and Materials Science Duke University DurhamNC27708 United States Department of Chemistry Duke University DurhamNC27708 United States CIC Nanogune BRTA DIPC San Sebastian20018 Spain Ikerbasque Basque Foundation for Science Bilbao48011 Spain Theory of Condensed Matter Cavendish Laboratory University of Cambridge CambridgeCB30HE United Kingdom Department of Physics IRIG Univ. Grenoble Alpes CEA GrenobleF-38000 France Departments of Materials and Physics Thomas Young Centre for Theory and Simulation of Materials Imperial College London LondonSW72AZ United Kingdom Synopsys Denmark Copenhagen2100 Denmark Scuola Internazionale Superiore di Studi Avanzati Trieste34136 Italy Scientific Computing Department Daresbury Laboratory WarringtonWA44AD United Kingdom Institut de Ciencia de Materials de Barcelona BellaterraE-08193 Spain Departamento de Fisica Universidad de Oviedo CINN Oviedo33007 Spain Barcelona Supercomputing Center Barcelona08034 Spain Fritz Haber Institut Berlin14195 Germany John A. Paulson School of Engineering and Applied Sciences Harvard University CambridgeMA02138 United States Nano-Bio Spectroscopy Group ETSF Departamento de Fisica de Materiales Universidad Del Pais Vasco San Sebastian20018 Spain Department of Chemistry University of Zurich ZurichCH-8057 Switzerland CIC Nanogune BRTA San Sebastian20018 Spain Department of Mathematics Duke University DurhamNC27708-0320 United States Centro de Fisica de Materiales Centro Mixto CSIC-UPV San Sebastian20018 Spain Institut fur Physik Martin-Luther-Universitat Halle-Wittenberg Halle Saale06120 Germany New Technologies Research Centre University of West Bohemia Plzen3

First-principles electronic structure calculations are now accessible to a very large community of users across many disciplines thanks to many successful software packages, some of which are described in this special issue. The traditional coding paradigm for such packages is monolithic, i.e., regardless of how modular its internal structure may be, the code is built independently from others, essentially from the compiler up, possibly with the exception of linear-algebra and message-passing libraries. This model has endured and been quite successful for decades. The successful evolution of the electronic structure methodology itself, however, has resulted in an increasing complexity and an ever longer list of features expected within all software packages, which implies a growing amount of replication between different packages, not only in the initial coding but, more importantly, every time a code needs to be re-engineered to adapt to the evolution of computer hardware architecture. The Electronic Structure Library (ESL) was initiated by CECAM (the European Centre for Atomic and Molecular Calculations) to catalyze a paradigm shift away from the monolithic model and promote modularization, with the ambition to extract common tasks from electronic structure codes and redesign them as open-source libraries available to everybody. Such libraries include, e.g., \heavy-duty"ones that have the potential for a high degree of parallelisation and adaptation to novel hardware within them, thereby separating the sophisticated computer science aspects of performance optimization and reengineering from the computational science done by, e.g., physicists and chemists when implementing new ideas. We envisage that this modular paradigm will improve overall coding eficiency and enable specialists (whether they be computer scientists or computational scientists) to use their skills more effectively, and will lead to a more dynamic evolution of software in the community as well as

关键词： Libraries

Massively parallel quantum computer simulator, eleven years later

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arXiv 2018年

作者： de Raedt, Hans Jin, Fengping Willsch, Dennis Willsch, Madita Yoshioka, Naoki Ito, Nobuyasu Yuan, Shengjun Michielsen, Kristel Zernike Institute for Advanced Materials University of Groningen Nijenborgh 4 GroningenNL-9747 AG Netherlands Institute for Advanced Simulation Jülich Supercomputing Centre Forschungzentrum Jülich JülichD-52425 Germany RWTH Aachen University AachenD-52056 Germany RIKEN Center for Computational Science 7-1-26 Minatojima-minami-machi Chuo-ku KobeHyogo650-0047 Japan Department of Applied Physics School of Engineering University of Tokyo Hongo 7-3-1 Bunkyo-ku Tokyo113-8656 Japan School of Physics and Technology Wuhan University Wuhan430072 China

A revised version of the massively parallel simulator of a universal quantum computer, described in this journal eleven years ago, is used to benchmark various gate-based quantum algorithms on some of the most powerful supercomputers that exist today. Adaptive encoding of the wave function reduces the memory requirement by a factor of eight, making it possible to simulate universal quantum computers with up to 48 qubits on the Sunway TaihuLight and on the K computer. The simulator exhibits close-to-ideal weak-scaling behavior on the Sunway TaihuLight, on the K computer, on an IBM Blue Gene/Q, and on Intel Xeon based clusters, implying that the combination of parallelization and hardware can track the exponential scaling due to the increasing number of qubits. Results of executing simple quantum circuits and Shor’s factorization algorithm on quantum computers containing up to 48 qubits are presented. Copyright © 2018, The Authors. All rights reserved.

关键词： Benchmarking