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arXiv 2023年

作者： Wang, Ziyue Liu, Ya-Feng Wang, Zhaorui Yu, Wei The State Key Laboratory of Scientific and Engineering Computing Institute of Computational Mathematics and Scientific/Engineering Computing Academy of Mathematics and Systems Science Chinese Academy of Sciences Beijing100190 China The School of Mathematical Sciences University of Chinese Academy of Sciences Beijing100049 China Guangdong Provincial Key Laboratory of Future Networks of Intelligence The Chinese University of Hong Kong Shenzhen518172 China The Edward S. Rogers Sr. Department of Electrical and Computer Engineering University of Toronto TorontoONM5S 3G4 Canada

This paper focuses on the covariance-based activity detection problem in a multi-cell massive multiple-input multiple-output (MIMO) system. In this system, active devices transmit their signature sequences to multiple base stations (BSs), and the BSs cooperatively detect the active devices based on the received signals. While the scaling law for the covariance-based activity detection in the single-cell scenario has been extensively analyzed in the literature, this paper aims to analyze the scaling law for the covariance-based activity detection in the multi-cell massive MIMO system. Specifically, this paper demonstrates a quadratic scaling law in the multi-cell system, under the assumption that the path-loss exponent of the fading channel γ > 2. This finding shows that, in the multi-cell massive MIMO system, the maximum number of active devices that can be correctly detected in each cell increases quadratically with the length of the signature sequence and decreases logarithmically with the number of cells (as the number of antennas tends to infinity). Moreover, in addition to analyzing the scaling law for the signature sequences randomly and uniformly distributed on a sphere, the paper also establishes the scaling law for signature sequences based on a finite alphabet, which are easier to generate and store. Finally, this paper proposes two efficient accelerated coordinate descent (CD) algorithms with a convergence guarantee for solving the device activity detection problem. The first algorithm reduces the complexity of CD by using an inexact coordinate update strategy. The second algorithm avoids unnecessary computations of CD by using an active set selection strategy. Simulation results show that the proposed algorithms exhibit excellent performance in terms of computational efficiency and detection error probability. Copyright © 2023. The Authors. All rights reserved.

关键词： Fading channels

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A Survey of Recent Advances in Optimization Methods for Wireless Communications

arXiv

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arXiv 2024年

作者： Liu, Ya-Feng Chang, Tsung-Hui Hong, Mingyi Wu, Zheyu So, Anthony Man-Cho Jorswieck, Eduard A. Yu, Wei The State Key Laboratory of Scientific and Engineering Computing Institute of Computational Mathematics and Scientific/Engineering Computing Academy of Mathematics and Systems Science Chinese Academy of Sciences Beijing100190 China The School of Science and Engineering The Chinese University of Hong Kong Shenzhen Shenzhen China Shenzhen Research Institute of Big Data China The Department of Electrical and Computer Engineering University of Minnesota MinneapolisMN55455 United States The Department of Systems Engineering and Engineering Management The Chinese University of Hong Kong Hong Kong The Institute for Communication Technology Technische Universitat Braunschweig Germany The Edward S. Rogers Sr. Department of Electrical and Computer Engineering University of Toronto TorontoONM5S 3G4 Canada

Mathematical optimization is now widely regarded as an indispensable modeling and solution tool for the design of wireless communications systems. While optimization has played a significant role in the revolutionary progress in wireless communication and networking technologies from 1G to 5G and onto the future 6G, the innovations in wireless technologies have also substantially transformed the nature of the underlying mathematical optimization problems upon which the system designs are based and have sparked significant innovations in the development of methodologies to understand, to analyze, and to solve those problems. In this paper, we provide a comprehensive survey of recent advances in mathematical optimization theory and algorithms for wireless communication system design. We begin by illustrating common features of mathematical optimization problems arising in wireless communication system design. We discuss various scenarios and use cases and their associated mathematical structures from an optimization perspective. We then provide an overview of recently developed optimization techniques in areas ranging from nonconvex optimization, global optimization, and integer programming, to distributed optimization and learning-based optimization. The key to successful solution of mathematical optimization problems is in carefully choosing or developing suitable algorithms (or neural network architectures) that can exploit the underlying problem structure. We conclude the paper by identifying several open research challenges and outlining future research directions. Copyright © 2024, The Authors. All rights reserved.

关键词： Beamforming

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Uplink-downlink duality between multiple-access and broadcast channels with compressing relays

arXiv

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arXiv 2020年

作者： Liu, Liang Liu, Ya-Feng Patil, Pratik Yu, Wei the Department of Electronic and Information Engineering The Hong Kong Polytechnic University Hong Kong the State Key Laboratory of Scientific and Engineering Computing Institute of Computational Mathematics and Scientific/Engineering Computing Academy of Mathematics and Systems Science Chinese Academy of Sciences Beijing100190 China The Edward S. Rogers Sr. Department of Electrical and Computer Engineering the University of Toronto the Department of Statistics and Data Science and the Machine Learning Department Carnegie Mellon University PittsburghPA15213 United States The Edward S. Rogers Sr. Department of Electrical and Computer Engineering University of Toronto 10 King’s College Road TorontoONM5S3G4 Canada

—Uplink-downlink duality refers to the fact that under a sum-power constraint, the capacity regions of a Gaussian multiple-access channel and a Gaussian broadcast channel with Hermitian transposed channel matrices are identical. This paper generalizes this result to a cooperative cellular network, in which remote access-points are deployed as relays in serving the users under the coordination of a central processor (CP). In this model, the users and the relays are connected over noisy wireless links, while the relays and the CP are connected over noiseless but rate-limited fronthaul links. Based on a Lagrangian technique, this paper establishes a duality relationship between such a multiple-access relay channel and broadcast relay channel, under the assumption that the relays use compression-based strategies. Specifically, we show that under the same total transmit power constraint and individual fronthaul rate constraints, the achievable rate regions of the Gaussian multiple-access and broadcast relay channels are identical, when either independent compression or Wyner-Ziv and multivariate compression strategies are used. The key observations are that if the beamforming vectors at the relays are fixed, the sum-power minimization problems under the achievable rate and fronthaul constraints in both the uplink and the downlink can be transformed into either a linear programming or a semidefinite programming problem depending on the compression technique, and that the uplink and downlink problems are Lagrangian duals of each other. Moreover, the dual variables corresponding to the downlink rate constraints become the uplink powers;the dual variables corresponding to the downlink fronthaul constraints become the uplink quantization noises. This duality relationship enables an efficient algorithm for optimizing the downlink transmission and relaying strategies based on the uplink. Copyright © 2020, The Authors. All rights reserved.

关键词： Linear programming

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Redefining pandemic preparedness:Multidisciplinary insights from the CERP modelling workshop in infectious diseases,workshop report

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Infectious Disease Modelling 2024年第2期9卷 501-518页

作者： Marta C.Nunes Edward Thommes Holger Fröhlich Antoine Flahault Julien Arino Marc Baguelin Matthew Biggerstaff Gaston Bizel-Bizellot Rebecca Borchering Giacomo Cacciapaglia Simon Cauchemez Alex Barbier-Chebbah Carsten Claussen Christine Choirat Monica Cojocaru Catherine Commaille-Chapus Chitin Hon Jude Kong Nicolas Lambert Katharina B.Lauer Thorsten Lehr Cédric Mahe Vincent Marechal Adel Mebarki Seyed Moghadas Rene Niehus Lulla Opatowski Francesco Parino Gery Pruvost Andreas Schuppert Rodolphe Thiébaut Andrea Thomas-Bachli Cecile Viboud Jianhong Wu Pascal Crépey Laurent Coudeville Center of Excellence in Respiratory Pathogens(CERP) Hospices Civils de Lyon(HCL)and Centre International de Recherche en Infectiologie(CIRI)Équipe SantéPubliqueÉpidémiologie etÉcologieÉvolutive des Maladies Infectieuses(PHE3ID)Inserm U1111CNRS UMR5308ENS de LyonUniversitéClaude Bernard Lyon 1LyonFrance South African Medical Research Council Vaccines&Infectious Diseases Analytics Research UnitFaculty of Health SciencesUniversity of the WitwatersrandJohannesburgSouth Africa New Products and Innovation(NPI) Sanofi Vaccines(Global)TorontoOntarioCanada Department of Mathematics and Statistics University of GuelphGuelphOntarioCanada Fraunhofer Institute for Algorithms and Scientific Computing(SCAI) Department of BioinformaticsSchloss BirlinghovenSankt AugustinGermany University of Bonn Bonn-Aachen International Center for IT(b-it)BonnGermany Institute of Global Health Faculty of MedicineUniversity of GenevaGenevaSwitzerland and Swiss School of Public HealthZürichSwitzerland Department of Mathematics University of ManitobaWinnipegManitobaCanada MRC Centre for Global Infectious Disease Analysis School of Public HealthImperial College LondonLondonUK Centre for Mathematical Modelling of Infectious Diseases Department of Infectious Disease EpidemiologyLondon School of Hygiene&Tropical MedicineLondonUK National Center for Immunization and Respiratory Diseases(NCIRD) US Centers for Disease Control and Prevention(CDC)AtlantaGAUSA Departement of Computational Biology Departement of Global HealthInstitut PasteurParisFrance Institut de Physique des Deux Infinis de Lyon(IP2I) UMR5822IN2P3/CNRSUniversitéClaude Bernard Lyon 1VilleurbanneFrance Mathematical Modelling of Infectious Diseases Unit Institut PasteurUniversitéParis CitéUMR2000 CNRSParisFrance Decision and Bayesian Computation Institut PasteurUniversitéParis CitéCNRS UMR 3571France Fraunhofer-Institute for Translational Medicine and Pharmacology HamburgGermany Institute of Global Health Faculty of MedicineUniversity of

In July 2023.the Center of Excellence in Respiratory Pathogens organized a two-day workshop on infectious diseases modelling and the lessons learnt from the Covid-19 *** report summarizes the rich discussions that occurred during the *** workshop participants discussed multisource data integration and highlighted the benefits of combining traditional surveillance with more novel data sources like mobility data,social media,and wastewater *** advancements were noted in the development of predictive models,with examples from various countries showcasing the use of machine learning and artificial intelligence in detecting and monitoring disease *** role of open collaboration between various stakeholders in modelling was stressed,advocating for the continuation of such partnerships beyond the pandemic.A major gap identified was the absence of a common international framework for data sharing,which is crucial for global pandemic ***,the workshop underscored the need for robust,adaptable modelling frameworks and the integration of different data sources and collaboration across sectors,as key elements in enhancing future pandemic response and preparedness.

关键词： Modelling Covid-19 Infectious diseases Pandemic preparedness Workshop

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Perspectives on adaptive dynamical systems

arXiv

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arXiv 2023年

作者： Sawicki, Jakub Berner, Rico Loos, Sarah A.M. Anvari, Mehrnaz Bader, Rolf Barfuss, Wolfram Botta, Nicola Brede, Nuria Franović, Igor Gauthier, Daniel J. Goldt, Sebastian Hajizadeh, Aida Hövel, Philipp Karin, Omer Lorenz-Spreen, Philipp Miehl, Christoph Mölter, Jan Olmi, Simona Schöll, Eckehard Seif, Alireza Tass, Peter A. Volpe, Giovanni Yanchuk, Serhiy Kurths, Jürgen Potsdam Institute for Climate Impact Research Telegrafenberg Potsdam14473 Germany Fachhochschule Nordwestschweiz FHNW Leonhardsstrasse 6 Basel4009 Switzerland Department of Physics Humboldt-Universität zu Berlin Newtonstraße 15 Berlin12489 Germany DAMTP University of Cambridge Wilberforce Road CambridgeCB3 0WA United Kingdom Fraunhofer Institute for Algorithms and Scientific Computing Schloss Birlinghoven Sankt-Augustin53757 Germany Institute of Systematic Musicology University of Hamburg Germany Transdisciplinary Research Area: Sustainable Futures University of Bonn Bonn53113 Germany University of Bonn Bonn53113 Germany Department of Computer Science and Engineering Chalmers University of Technology Göteborg412 96 Sweden Department of Computer Science University of Potsdam An der Bahn 2 Potsdam14476 Germany Scientific Computing Laboratory Center for the Study of Complex Systems Institute of Physics Belgrade University of Belgrade Pregrevica 118 Belgrade11080 Serbia The Ohio State University Department of Physics and Electrical and Computer Engineering 191 West Woodruff Ave ColumbusOH43210 United States ResCon Technologies LLC 1275 Kinnear Rd. Suite 239 ColumbusOH43212 United States Trieste Italy Research Group Comparative Neuroscience Leibniz Institute for Neurobiology Magdeburg Germany Theoretical Physics Saarland University Saarbrücken66123 Germany Center for Biophysics Saarland University Saarbrücken66123 Germany Department of Mathematics Imperial College London United Kingdom Center for Adaptive Rationality Max Planck Institute for Human Development Lentzeallee 94 Berlin14195 Germany Max Planck Institute for Brain Research Max-von-Laue-Straße 4 Frankfurt am Main60438 Germany Technical University of Munich School of Life Sciences Alte Akademie 8 Freising85354 Germany Department of Mathematics School of Computation Information and Technology Technical University of Munich Boltzmannstraße 3 Garching bei München8574

Adaptivity is a dynamical feature that is omnipresent in nature, socio-economics, and technology. For example, adaptive couplings appear in various real-world systems like the power grid, social, and neural networks, and they form the backbone of closed-loop control strategies and machine learning algorithms. In this article, we provide an interdisciplinary perspective on adaptive systems. We reflect on the notion and terminology of adaptivity in different disciplines and discuss which role adaptivity plays for various fields. We highlight common open challenges, and give perspectives on future research directions, looking to inspire interdisciplinary approaches. Copyright © 2023. The Authors. All rights reserved.

关键词： Dynamical systems

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Verification benchmarks for single-phase flow in three-dimensional fractured porous media

arXiv

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arXiv 2020年

作者： Berre, Inga Boon, Wietse M. Flemisch, Bernd Fumagalli, Alessio Gläser, Dennis Keilegavlen, Eirik Scotti, Anna Stefansson, Ivar Tatomir, Alexandru Brenner, Konstantin Burbulla, Samuel Devloo, Philippe Duran, Omar Favino, Marco Hennicker, Julian Lee, I-Hsien Lipnikov, Konstantin Masson, Roland Mosthaf, Klaus Chiara Nestola, Maria Giuseppina Ni, Chuen-Fa Nikitin, Kirill Schädle, Philipp Svyatskiy, Daniil Yanbarisov, Ruslan Zulianp, Patrick Department of Mathematics University of Bergen Allégaten 41 Bergen5007 Norway Department of Mathematics KTH Royal Institute of Technology Lindstedtsvägen 25 Stockholm11428 Sweden Department of Hydromechanics and Modelling of Hydrosystems University of Stuttgart Pfaffenwaldring 61 Stuttgart70569 Germany Laboratory for Modeling and Scientific Computing MOX Politecnico di Milano p.za Leonardo da Vinci 32 Milano20133 Italy Department of Applied Geology Geosciences Center University of Göttingen Goldschmidtstrasse 3 Göttingen37077 Germany Department of Earth Sciences Uppsala University Villavägen 16 UppsalaS-75236 Sweden University of Côte d’Azur CNRS INRIA LJAD Nice France Institute of Applied Analysis and Numerical Simulation University of Stuttgart Pfaffenwaldring 57 Stuttgart70569 Germany FEC Universidade Estadual de Campinas Cidade Universitária R. Josiah Willard Gibbs 85 Campinas-SPCEP 13083-839 Brazil Institute of Earth Sciences University of Lausanne Building Geopolis UNIL-Mouline Lausanne1015 Switzerland Section de Mathématiques Université de Genève 2-4 rue du Lièvre CP 64 Genève1211 Switzerland Graduate Institute of Applied Geology National Central University Taiwan Center for Environmental Studies National Central University Taiwan Los Alamos National Laboratory New Mexico United States Department of Environmental Engineering Technical University of Denmark Bygningstorvet Building 115 Kgs. Lyngby2800 Denmark Numerical Simulation in Science Medicine and Engineering Group Institute of Computational Science Università della Svizzera italiana. Via G. Buffi 13 Lugano Ticino6900 Switzerland Marchuk Institute of Numerical Mathematics of Russian Academy of Sciences Moscow Russia ETH Zürich Geothermal Energy and Geofluids Group Institute of Geophysics Zürich8092 Switzerland

Flow in fractured porous media occurs in the earth’s subsurface, in biological tissues, and in man-made materials. Fractures have a dominating influence on flow processes, and the last decade has seen an extensive development of models and numerical methods that explicitly account for their presence. To support these developments, we present a portfolio of four benchmark cases for single-phase flow in three-dimensional fractured porous media. The cases are specifically designed to test the methods’ capabilities in handling various complexities common to the geometrical structures of fracture networks. Based on an open call for participation, results obtained with 17 numerical methods were collected. This paper presents the underlying mathematical model, an overview of the features of the participating numerical methods, and their performance in solving the benchmark cases. Copyright © 2020, The Authors. All rights reserved.

关键词： Numerical methods

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A foundation model for atomistic materials chemistry

arXiv

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arXiv 2023年

作者： Batatia, Ilyes Benner, Philipp Chiang, Yuan Elena, Alin M. Kovács, Dávid P. Riebesell, Janosh Advincula, Xavier R. Asta, Mark Avaylon, Matthew Baldwin, William J. Berger, Fabian Bernstein, Noam Bhowmik, Arghya Blau, Samuel M. Cărare, Vlad Darby, James P. De, Sandip Pia, Flaviano Della Deringer, Volker L. Elijošius, Rokas El-Machachi, Zakariya Falcioni, Fabio Fako, Edvin Ferrari, Andrea C. Genreith-Schriever, Annalena George, Janine Goodall, Rhys E.A. Grey, Clare P. Grigorev, Petr Han, Shuang Handley, Will Heenen, Hendrik H. Hermansson, Kersti Holm, Christian Hofmann, Stephan Jaafar, Jad Jakob, Konstantin S. Jung, Hyunwook Kapil, Venkat Kaplan, Aaron D. Karimitari, Nima Kermode, James R. Kroupa, Namu Kullgren, Jolla Kuner, Matthew C. Kuryla, Domantas Liepuoniute, Guoda Margraf, Johannes T. Magdău, Ioan-Bogdan Michaelides, Angelos Harry Moore, J. Naik, Aakash A. Niblett, Samuel P. Norwood, Sam Walton O’Neill, Niamh Ortner, Christoph Persson, Kristin A. Reuter, Karsten Rosen, Andrew S. Schaaf, Lars L. Schran, Christoph Shi, Benjamin X. Sivonxay, Eric Stenczel, Tamás K. Svahn, Viktor Sutton, Christopher Swinburne, Thomas D. Tilly, Jules van der Oord, Cas Vargas, Santiago Varga-Umbrich, Eszter Vegge, Tejs Vondrák, Martin Wang, Yangshuai Witt, William C. Zills, Fabian Csányi, Gábor Engineering Laboratory University of Cambridge Trumpington St and JJ Thomson Ave Cambridge United Kingdom Berlin Germany Department of Materials Science and Engineering University of California BerkeleyCA94720 United States Materials Sciences Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Mathematics Department University of British Columbia 1984 Mathematics Rd VancouverBCV6T 1Z2 Canada Institute of Condensed Matter Theory and Solid State Optics Friedrich Schiller University Jena Germany Molecular Foundry Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Bayreuth Germany Fritz-Haber-Institute of the Max-Planck-Society Berlin Germany Energy Technologies Area Lawrence Berkeley National Laboratory BerkeleyCA94720 United States U. S. Naval Research Laboratory WashingtonDC20375 United States Yusuf Hamied Department of Chemistry University of Cambridge Lensfield Road Cambridge United Kingdom Cavendish Laboratory University of Cambridge J. J. Thomson Ave Cambridge United Kingdom Department of Materials Science and Metallurgy University of Cambridge 27 Charles Babbage Road CambridgeCB3 0FS United Kingdom Chemix Inc. SunnyvaleCA94085 United States Inorganic Chemistry Laboratory Department of Chemistry University of Oxford OxfordOX1 3QR United Kingdom Scientific Computing Department Science and Technology Facilities Council Daresbury Laboratory Keckwick Lane DaresburyWA4 4AD United Kingdom BASF SE Carl-Bosch-Straße 38 Ludwigshafen67056 Germany Kavli Institute for Cosmology University of Cambridge Madingley Road CambridgeCB3 0HA United Kingdom Department of Chemistry and Biochemistry University of South Carolina South Carolina29208 United States Lennard-Jones Centre University of Cambridge Trinity Ln CambridgeCB2 1TN United Kingdom Institute for Computational Physics University of Stuttgart Stuttgart70569 Germany Department of Chemistry–Ångström Uppsala University Box 538 Uppsala

Machine-learned force fields have transformed the atomistic modelling of materials by enabling simulations of ab initio quality on unprecedented time and length scales. However, they are currently limited by: (i) the significant computational and human effort that must go into development and validation of potentials for each particular system of interest;and (ii) a general lack of transferability from one chemical system to the next. Here, using the state-of-the-art MACE architecture we introduce a single general-purpose ML model, trained on a public database of 150k inorganic crystals, that is capable of running stable molecular dynamics on molecules and materials. We demonstrate the power of the MACE-MP-0 model — and its qualitative and at times quantitative accuracy — on a diverse set problems in the physical sciences, including the properties of solids, liquids, gases, chemical reactions, interfaces and even the dynamics of a small protein. The model can be applied out of the box and as a starting or "foundation model" for any atomistic system of interest and is thus a step towards democratising the revolution of ML force fields by lowering the barriers to entry. © 2023. CC BY-NC-ND.

关键词： Molecular dynamics

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11th German Conference on Chemoinformatics (GCC 2015) Abstracts

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JOURNAL OF CHEMINFORMATICS 2016年第SUPPL 1期8卷 1-27页

作者： [Anonymous] GDCh-CIC Division Associated Board Member Beilstein-Institut zur Förderung der Chemischen Wissenschaften Trakehner Str. 7-9 60487 Frankfurt Germany. ufechner@beilstein-institut.de. Division Medicinal Chemistry Amsterdam Institute for Molecules Medicines and Systems (AIMMS) VU University Amsterdam The Netherlands. Centre for Bioinformatics Uni Hamburg Bundesstr. 43 20146 Hamburg Germany. Sanofi-Aventis Deutschland GmbH 65926 Frankfurt am Main Germany. stefan.guessregen@***. Sanofi-Aventis Deutschland GmbH 65926 Frankfurt am Main Germany. GlaxoSmithKline Stevenage SG1 2NY UK. nicola.j.richmond@***. Discngine Paris 75011 France. Organisch-Chemisches Institut Westfälische Wilhelms-Universität Münster Germany. marwin.segler@wwu.de. Organisch-Chemisches Institut Westfälische Wilhelms-Universität Münster Germany. Bundeskriminalamt Wiesbaden Central Analytics II 65173 Wiesbaden Germany. Department of Chemistry and Biochemistry University of California Santa Barbara CA 93111 USA. shea@chem.ucsb.edu. Department of Chemistry and Biochemistry University of California Santa Barbara CA 93111 USA. Chemistry Department Ludwig-Maximilians-Universität München Butenandtstr. 7 81377 Munich Germany. Inorganic Chemistry and Center for Nanointegration University of Duisburg-Essen Essen Germany. CAM-D Technologies Essen Germany. Institute for Bioinformatics and Chemoinformatics Westphalian University of Applied Sciences Recklinghausen Germany. Institute for Bioinformatics and Chemoinformatics Westphalian University of Applied Sciences Recklinghausen Germany. achim.zielesny@w-hs.de. Leiden University Leiden Netherlands. j.fraaije@chem.leidenuniv.nl. Culgi BV Berlin Germany. Physikalische Chemie III TU Dortmund 44227 Dortmund Germany. stefan.kast@tu-dortmund.de. Centre for Molecular Informatics Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW United Kingdom. kcb27@cam.ac.uk. Centre for Molecular Informatics Department of Chemistry

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Lattice QCD and Particle Physics

arXiv

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arXiv 2022年

作者： Kronfeld, Andreas S. Bhattacharya, Tanmoy Blum, Thomas Christ, Norman H. DeTar, Carleton Detmold, William Edwards, Robert Hasenfratz, Anna Lin, Huey-Wen Mukherjee, Swagato Orginos, Konstantinos Brower, Richard Cirigliano, Vincenzo Davoudi, Zohreh Jóo, Bálint Jung, Chulwoo Lehner, Christoph Meinel, Stefan Neil, Ethan T. Petreczky, Peter Richards, David G. Bazavov, Alexei Catterall, Simon Dudek, Jozef J. El-Khadra, Aida X. Engelhardt, Michael Fleming, George T. Giedt, Joel Gupta, Rajan Hansen, Maxwell T. Izubuchi, Taku Karsch, Frithjof Laiho, Jack Liu, Keh-Fei Meyer, Aaron S. Rinaldi, Enrico Savage, Martin Schaich, David Shanahan, Phiala E. Sharpe, Stephen R. Sufian, Raza Syritsyn, Sergey Van de Water, Ruth S. Wagman, Michael L. Weinberg, Evan Witzel, Oliver Aubin, Christopher Boyle, Peter Chandrasekharan, Shailesh Cloët, Ian C. Constantinou, Martha Cushman, Kimmy DeGrand, Thomas Fodor, Zoltan Foreman, Sam Gottlieb, Steven Hoying, Daniel Jang, Yong-Chull Jay, William I. Jin, Xiao-Yong Kelly, Christopher Kuti, Julius Lamm, Henry Lin, Meifeng Lin, Yin Lytle, Andrew T. Mackenzie, Paul Mandula, Jeffrey Meurice, Yannick Monahan, Christopher Morningstar, Colin Osborn, James C. Park, Sungwoo Simone, James N. Strelchenko, Alexei Tomii, Masaaki Vaquero, Alejandro Vranas, Pavlos Wang, Bigeng Wilcox, Walter Yoon, Boram Zhao, Yong Theory Division Fermi National Accelerator Laboratory BataviaIL60510 United States Group T-2 Los Alamos National Laboratory Los AlamosNM87545 United States Department of Physics University of Connecticut StorrsCT06269 United States RIKEN BNL Research Center Brookhaven National Laboratory UptonNY11973 United States Department of Physics Columbia University New YorkNY10027 United States Department of Physics and Astronomy University of Utah Salt Lake CityUT84112 United States Center for Theoretical Physics Massachusetts Institute of Technology CambridgeMA02139 United States The NSF Institute for Artificial Intelligence and Fundamental Interactions Theory Center Thomas Jefferson National Accelerator Facility Newport NewsVA23606 United States Department of Physics University of Colorado BoulderCO80309 United States Department of Physics and Astronomy Michigan State University East LansingMI48824 United States Physics Department Brookhaven National Laboratory UptonNY11973 United States Department of Physics College of William & Mary WilliamsburgVA23187 United States Department of Physics Center for Computational Science Boston University BostonMA02215 United States Institute of Nuclear Theory University of Washington SeattleWA98195 United States Department of Physics Maryland Center for Fundamental Physics University of Maryland College ParkMD20742 United States Oak Ridge Leadership Computing Facility Oak Ridge National Laboratory Oak RidgeTN37831 United States Fakultät für Physik Universität Regensburg RegensburgD-93040 Germany Department of Physics University of Arizona TucsonAZ85721 United States Department of Computational Mathematics Science and Engineering Michigan State University East LansingMI48824 United States Department of Physics Syracuse University SyracuseNY13244 United States Department of Physics University of Illinois Urbana-Champaign UrbanaIL61801 United States Department of Physics New Mexic

Lattice field theory provides a mathematically rigorous definition of quantum field theory, including gauge theories. The rigor provides a platform for computation of strongly-coupled gauge theories, not only quantum chromodynamics (QCD) at long-distances but also strongly-coupled sectors that might lie beyond the Standard Model (BSM) of particle physics. Indeed, the interpretation of many experiments in particle physics, nuclear physics, and astrophysics relies, often crucially, on results from lattice QCD or BSM. In quark-flavor physics, lattice QCD is essential for grounding theoretical predictions. Together with experimental measurements, lattice QCD is used to determine many of the fundamental parameters of the Standard Model's flavor sector: five out of six quark masses and the three mixing angles and CP-violating phase of the Cabibbo-Kobayashi-Maskawa (CKM) matrix. Further Standard-Model predictions requiring lattice QCD are for processes that could reveal signatures of new physics. This area of lattice QCD has become a precision science, as has the determination of the strong coupling, αs, which is key in many areas, for example for understanding Higgs-boson decay to gluons. Lattice-QCD calculations of the hadronic contributions to the anomalous magnetic moment of the muon are another area for which precision is both mandatory and achievable. While these contributions can be estimated via a combination of certain measurements and general theoretical concepts, a direct ab initio calculation from QCD is desirable to confirm robustly the tantalizingly large discrepancy between experiment and the Standard Model. Other indirect searches for new physics are complementary to quark-flavor physics and the muon anomalous magnetic moment. Lattice QCD is an essential tool for understanding newly discovered hadrons with quark content different from the usual baryons and mesons. Lattice-QCD calculations are needed to interpret bounds on electric dipole moments, proton dec

关键词： Calculations

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

arXiv

引用

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)

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