59 research outputs found

    Computing and Compressing Electron Repulsion Integrals on FPGAs

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    The computation of electron repulsion integrals (ERIs) over Gaussian-type orbitals (GTOs) is a challenging problem in quantum-mechanics-based atomistic simulations. In practical simulations, several trillions of ERIs may have to be computed for every time step. In this work, we investigate FPGAs as accelerators for the ERI computation. We use template parameters, here within the Intel oneAPI tool flow, to create customized designs for 256 different ERI quartet classes, based on their orbitals. To maximize data reuse, all intermediates are buffered in FPGA on-chip memory with customized layout. The pre-calculation of intermediates also helps to overcome data dependencies caused by multi-dimensional recurrence relations. The involved loop structures are partially or even fully unrolled for high throughput of FPGA kernels. Furthermore, a lossy compression algorithm utilizing arbitrary bitwidth integers is integrated in the FPGA kernels. To our best knowledge, this is the first work on ERI computation on FPGAs that supports more than just the single most basic quartet class. Also, the integration of ERI computation and compression it a novelty that is not even covered by CPU or GPU libraries so far. Our evaluation shows that using 16-bit integer for the ERI compression, the fastest FPGA kernels exceed the performance of 10 GERIS (10×10910 \times 10^9 ERIs per second) on one Intel Stratix 10 GX 2800 FPGA, with maximum absolute errors around 10710^{-7} - 10510^{-5} Hartree. The measured throughput can be accurately explained by a performance model. The FPGA kernels deployed on 2 FPGAs outperform similar computations using the widely used libint reference on a two-socket server with 40 Xeon Gold 6148 CPU cores of the same process technology by factors up to 6.0x and on a new two-socket server with 128 EPYC 7713 CPU cores by up to 1.9x

    Fundamentals

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    Volume 1 establishes the foundations of this new field. It goes through all the steps from data collection, their summary and clustering, to different aspects of resource-aware learning, i.e., hardware, memory, energy, and communication awareness. Machine learning methods are inspected with respect to resource requirements and how to enhance scalability on diverse computing architectures ranging from embedded systems to large computing clusters

    The Fifteenth Marcel Grossmann Meeting

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    The three volumes of the proceedings of MG15 give a broad view of all aspects of gravitational physics and astrophysics, from mathematical issues to recent observations and experiments. The scientific program of the meeting included 40 morning plenary talks over 6 days, 5 evening popular talks and nearly 100 parallel sessions on 71 topics spread over 4 afternoons. These proceedings are a representative sample of the very many oral and poster presentations made at the meeting.Part A contains plenary and review articles and the contributions from some parallel sessions, while Parts B and C consist of those from the remaining parallel sessions. The contents range from the mathematical foundations of classical and quantum gravitational theories including recent developments in string theory, to precision tests of general relativity including progress towards the detection of gravitational waves, and from supernova cosmology to relativistic astrophysics, including topics such as gamma ray bursts, black hole physics both in our galaxy and in active galactic nuclei in other galaxies, and neutron star, pulsar and white dwarf astrophysics. Parallel sessions touch on dark matter, neutrinos, X-ray sources, astrophysical black holes, neutron stars, white dwarfs, binary systems, radiative transfer, accretion disks, quasars, gamma ray bursts, supernovas, alternative gravitational theories, perturbations of collapsed objects, analog models, black hole thermodynamics, numerical relativity, gravitational lensing, large scale structure, observational cosmology, early universe models and cosmic microwave background anisotropies, inhomogeneous cosmology, inflation, global structure, singularities, chaos, Einstein-Maxwell systems, wormholes, exact solutions of Einstein's equations, gravitational waves, gravitational wave detectors and data analysis, precision gravitational measurements, quantum gravity and loop quantum gravity, quantum cosmology, strings and branes, self-gravitating systems, gamma ray astronomy, cosmic rays and the history of general relativity

    Understanding Quantum Technologies 2022

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    Understanding Quantum Technologies 2022 is a creative-commons ebook that provides a unique 360 degrees overview of quantum technologies from science and technology to geopolitical and societal issues. It covers quantum physics history, quantum physics 101, gate-based quantum computing, quantum computing engineering (including quantum error corrections and quantum computing energetics), quantum computing hardware (all qubit types, including quantum annealing and quantum simulation paradigms, history, science, research, implementation and vendors), quantum enabling technologies (cryogenics, control electronics, photonics, components fabs, raw materials), quantum computing algorithms, software development tools and use cases, unconventional computing (potential alternatives to quantum and classical computing), quantum telecommunications and cryptography, quantum sensing, quantum technologies around the world, quantum technologies societal impact and even quantum fake sciences. The main audience are computer science engineers, developers and IT specialists as well as quantum scientists and students who want to acquire a global view of how quantum technologies work, and particularly quantum computing. This version is an extensive update to the 2021 edition published in October 2021.Comment: 1132 pages, 920 figures, Letter forma

    Applications in Electronics Pervading Industry, Environment and Society

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    This book features the manuscripts accepted for the Special Issue “Applications in Electronics Pervading Industry, Environment and Society—Sensing Systems and Pervasive Intelligence” of the MDPI journal Sensors. Most of the papers come from a selection of the best papers of the 2019 edition of the “Applications in Electronics Pervading Industry, Environment and Society” (APPLEPIES) Conference, which was held in November 2019. All these papers have been significantly enhanced with novel experimental results. The papers give an overview of the trends in research and development activities concerning the pervasive application of electronics in industry, the environment, and society. The focus of these papers is on cyber physical systems (CPS), with research proposals for new sensor acquisition and ADC (analog to digital converter) methods, high-speed communication systems, cybersecurity, big data management, and data processing including emerging machine learning techniques. Physical implementation aspects are discussed as well as the trade-off found between functional performance and hardware/system costs

    Simulation Intelligence: Towards a New Generation of Scientific Methods

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    The original "Seven Motifs" set forth a roadmap of essential methods for the field of scientific computing, where a motif is an algorithmic method that captures a pattern of computation and data movement. We present the "Nine Motifs of Simulation Intelligence", a roadmap for the development and integration of the essential algorithms necessary for a merger of scientific computing, scientific simulation, and artificial intelligence. We call this merger simulation intelligence (SI), for short. We argue the motifs of simulation intelligence are interconnected and interdependent, much like the components within the layers of an operating system. Using this metaphor, we explore the nature of each layer of the simulation intelligence operating system stack (SI-stack) and the motifs therein: (1) Multi-physics and multi-scale modeling; (2) Surrogate modeling and emulation; (3) Simulation-based inference; (4) Causal modeling and inference; (5) Agent-based modeling; (6) Probabilistic programming; (7) Differentiable programming; (8) Open-ended optimization; (9) Machine programming. We believe coordinated efforts between motifs offers immense opportunity to accelerate scientific discovery, from solving inverse problems in synthetic biology and climate science, to directing nuclear energy experiments and predicting emergent behavior in socioeconomic settings. We elaborate on each layer of the SI-stack, detailing the state-of-art methods, presenting examples to highlight challenges and opportunities, and advocating for specific ways to advance the motifs and the synergies from their combinations. Advancing and integrating these technologies can enable a robust and efficient hypothesis-simulation-analysis type of scientific method, which we introduce with several use-cases for human-machine teaming and automated science

    Data Acquisition Applications

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    Data acquisition systems have numerous applications. This book has a total of 13 chapters and is divided into three sections: Industrial applications, Medical applications and Scientific experiments. The chapters are written by experts from around the world, while the targeted audience for this book includes professionals who are designers or researchers in the field of data acquisition systems. Faculty members and graduate students could also benefit from the book

    Parallel and Distributed Computing

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    The 14 chapters presented in this book cover a wide variety of representative works ranging from hardware design to application development. Particularly, the topics that are addressed are programmable and reconfigurable devices and systems, dependability of GPUs (General Purpose Units), network topologies, cache coherence protocols, resource allocation, scheduling algorithms, peertopeer networks, largescale network simulation, and parallel routines and algorithms. In this way, the articles included in this book constitute an excellent reference for engineers and researchers who have particular interests in each of these topics in parallel and distributed computing

    Aerial Vehicles

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    This book contains 35 chapters written by experts in developing techniques for making aerial vehicles more intelligent, more reliable, more flexible in use, and safer in operation.It will also serve as an inspiration for further improvement of the design and application of aeral vehicles. The advanced techniques and research described here may also be applicable to other high-tech areas such as robotics, avionics, vetronics, and space
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