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Author: Ross C. Walker
Publisher: John Wiley & Sons
ISBN: 1118661788
Category : Science
Languages : en
Pages : 372
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Book Description
Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics provides an overview of computing on graphics processing units (GPUs), a brief introduction to GPU programming, and the latest examples of code developments and applications for the most widely used electronic structure methods. The book covers all commonly used basis sets including localized Gaussian and Slater type basis functions, plane waves, wavelets and real-space grid-based approaches. The chapters expose details on the calculation of two-electron integrals, exchange-correlation quadrature, Fock matrix formation, solution of the self-consistent field equations, calculation of nuclear gradients to obtain forces, and methods to treat excited states within DFT. Other chapters focus on semiempirical and correlated wave function methods including density fitted second order Møller-Plesset perturbation theory and both iterative and perturbative single- and multireference coupled cluster methods. Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics presents an accessible overview of the field for graduate students and senior researchers of theoretical and computational chemistry, condensed matter physics and materials science, as well as software developers looking for an entry point into the realm of GPU and hybrid GPU/CPU programming for electronic structure calculations.
Author: Ross C. Walker
Publisher: John Wiley & Sons
ISBN: 1118661788
Category : Science
Languages : en
Pages : 372
Get Book Here
Book Description
Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics provides an overview of computing on graphics processing units (GPUs), a brief introduction to GPU programming, and the latest examples of code developments and applications for the most widely used electronic structure methods. The book covers all commonly used basis sets including localized Gaussian and Slater type basis functions, plane waves, wavelets and real-space grid-based approaches. The chapters expose details on the calculation of two-electron integrals, exchange-correlation quadrature, Fock matrix formation, solution of the self-consistent field equations, calculation of nuclear gradients to obtain forces, and methods to treat excited states within DFT. Other chapters focus on semiempirical and correlated wave function methods including density fitted second order Møller-Plesset perturbation theory and both iterative and perturbative single- and multireference coupled cluster methods. Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics presents an accessible overview of the field for graduate students and senior researchers of theoretical and computational chemistry, condensed matter physics and materials science, as well as software developers looking for an entry point into the realm of GPU and hybrid GPU/CPU programming for electronic structure calculations.
Author: Pekka Manninen
Publisher: Springer
ISBN: 3642368034
Category : Computers
Languages : en
Pages : 569
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Book Description
This volume constitutes the refereed proceedings of the 11th International Conference on Applied Parallel and Scientific Computing, PARA 2012, held in Helsinki, Finland, in June 2012. The 35 revised full papers presented were selected from numerous submissions and are organized in five technical sessions covering the topics of advances in HPC applications, parallel algorithms, performance analyses and optimization, application of parallel computing in industry and engineering, and HPC interval methods. In addition, three of the topical minisymposia are described by a corresponding overview article on the minisymposia topic. In order to cover the state-of-the-art of the field, at the end of the book a set of abstracts describe some of the conference talks not elaborated into full articles.
Author: Wei Hu
Publisher: Frontiers Media SA
ISBN: 2889713008
Category : Science
Languages : en
Pages : 116
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Book Description
Author: Ting Hu
Publisher: Springer
ISBN: 3030052346
Category : Computers
Languages : en
Pages : 210
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Book Description
This book constitutes the workshop proceedings of the 18th International Conference on Algorithms and Architectures for Parallel Processing, ICA3PP 2018, held in Guangzhou, China, in November 2018. The 24 full papers presented were carefully selected and reviewed from numerous submissions to the two following workshops: - ICA3PP 2018 Workshop on Intelligent Algorithms for Large-scale Complex Optimization Problems - ICA3PP 2018 Workshop on Security and Privacy in Data Processing
Author: S. Bassini
Publisher: IOS Press
ISBN: 1614998434
Category : Computers
Languages : en
Pages : 852
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Book Description
The most powerful computers work by harnessing the combined computational power of millions of processors, and exploiting the full potential of such large-scale systems is something which becomes more difficult with each succeeding generation of parallel computers. Alternative architectures and computer paradigms are increasingly being investigated in an attempt to address these difficulties. Added to this, the pervasive presence of heterogeneous and parallel devices in consumer products such as mobile phones, tablets, personal computers and servers also demands efficient programming environments and applications aimed at small-scale parallel systems as opposed to large-scale supercomputers. This book presents a selection of papers presented at the conference: Parallel Computing (ParCo2017), held in Bologna, Italy, on 12 to 15 September 2017. The conference included contributions about alternative approaches to achieving High Performance Computing (HPC) to potentially surpass exa- and zetascale performances, as well as papers on the application of quantum computers and FPGA processors. These developments are aimed at making available systems better capable of solving intensive computational scientific/engineering problems such as climate models, security applications and classic NP-problems, some of which cannot currently be managed by even the most powerful supercomputers available. New areas of application, such as robotics, AI and learning systems, data science, the Internet of Things (IoT), and in-car systems and autonomous vehicles were also covered. As always, ParCo2017 attracted a large number of notable contributions covering present and future developments in parallel computing, and the book will be of interest to all those working in the field.
Author: I. Foster
Publisher: IOS Press
ISBN: 1643680714
Category : Computers
Languages : en
Pages : 806
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Book Description
The year 2019 marked four decades of cluster computing, a history that began in 1979 when the first cluster systems using Components Off The Shelf (COTS) became operational. This achievement resulted in a rapidly growing interest in affordable parallel computing for solving compute intensive and large scale problems. It also directly lead to the founding of the Parco conference series. Starting in 1983, the International Conference on Parallel Computing, ParCo, has long been a leading venue for discussions of important developments, applications, and future trends in cluster computing, parallel computing, and high-performance computing. ParCo2019, held in Prague, Czech Republic, from 10 – 13 September 2019, was no exception. Its papers, invited talks, and specialized mini-symposia addressed cutting-edge topics in computer architectures, programming methods for specialized devices such as field programmable gate arrays (FPGAs) and graphical processing units (GPUs), innovative applications of parallel computers, approaches to reproducibility in parallel computations, and other relevant areas. This book presents the proceedings of ParCo2019, with the goal of making the many fascinating topics discussed at the meeting accessible to a broader audience. The proceedings contains 57 contributions in total, all of which have been peer-reviewed after their presentation. These papers give a wide ranging overview of the current status of research, developments, and applications in parallel computing.
Author: Rob Farber
Publisher: Elsevier
ISBN: 0123884268
Category : Computers
Languages : en
Pages : 338
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Book Description
The book then details the thought behind CUDA and teaches how to create, analyze, and debug CUDA applications. Throughout, the focus is on software engineering issues: how to use CUDA in the context of existing application code, with existing compilers, languages, software tools, and industry-standard API libraries."--Pub. desc.
Author: Norman L. Allinger
Publisher: John Wiley & Sons
ISBN: 1118043529
Category : Science
Languages : en
Pages : 356
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Book Description
A guide to analyzing the structures and properties of organic molecules Until recently, the study of organic molecules has traveled down two disparate intellectual paths—the experimental, or physical, method and the computational, or theoretical, method. Working somewhat independently of each other, these disciplines have guided research for decades, but they are now being combined efficiently into one unified strategy. Molecular Structure delivers the essential fundamentals on both the experimental and computational methods, then goes further to show how these approaches can join forces to produce more effective analysis of the structure and properties of organic compounds by: Looking at experimental structures: electron, neutron, X-ray diffraction, and microwave spectroscopy as well as computational structures: ab initio, semi-empirical molecular orbital, and molecular mechanics calculations Discussing various electronic effects, particularly stereoelectronic effects, including hyperconjugation, negative hyperconjugation, the Bohlmann and anomeric effects, and how and why these cause changes in structures and properties of molecules Illustrating complex carbohydrate effects such as the gauche effect, the delta-two effect, and the external anomeric torsional effect Covering hydrogen bonding, the CH bond, and how energies, especially heats of formation, can be affected Using molecular mechanics to tie all of these things together in the familiar language of the organic chemist, valence bond pictures Authored by a founding father of computational chemistry, Molecular Structure broadens the scope of the subject by serving as a pioneering guide for workers in the fields of organic, biological, and computational chemistry, as they explore new possibilities to advance their discoveries. This work will also be of interest to many of those in tangential or dependent fields, including medicinal and pharmaceutical chemistry and pharmacology.
Author: Jim Jeffers
Publisher: Morgan Kaufmann
ISBN: 012803890X
Category : Computers
Languages : en
Pages : 574
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Book Description
High Performance Parallelism Pearls Volume 2 offers another set of examples that demonstrate how to leverage parallelism. Similar to Volume 1, the techniques included here explain how to use processors and coprocessors with the same programming – illustrating the most effective ways to combine Xeon Phi coprocessors with Xeon and other multicore processors. The book includes examples of successful programming efforts, drawn from across industries and domains such as biomed, genetics, finance, manufacturing, imaging, and more. Each chapter in this edited work includes detailed explanations of the programming techniques used, while showing high performance results on both Intel Xeon Phi coprocessors and multicore processors. Learn from dozens of new examples and case studies illustrating "success stories" demonstrating not just the features of Xeon-powered systems, but also how to leverage parallelism across these heterogeneous systems. - Promotes write-once, run-anywhere coding, showing how to code for high performance on multicore processors and Xeon Phi - Examples from multiple vertical domains illustrating real-world use of Xeon Phi coprocessors - Source code available for download to facilitate further exploration
Author: Matt Pharr
Publisher: Addison-Wesley Professional
ISBN: 9780321335593
Category : Computers
Languages : en
Pages : 814
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Book Description
More useful techniques, tips, and tricks for harnessing the power of the new generation of powerful GPUs.
