Electronic Structure Calculations On Graphics Processing Units

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Electronic Structure Calculations On Graphics Processing Units

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Author : Ross C. Walker
language : en
Publisher: John Wiley & Sons
Release Date : 2016-02-16

Electronic Structure Calculations On Graphics Processing Units written by Ross C. Walker and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-02-16 with Science categories.

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.

Electronic Structure Calculations On Graphics Processing Units

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Author : Ross C. Walker
language : en
Publisher: John Wiley & Sons
Release Date : 2016-04-18

Electronic Structure Calculations On Graphics Processing Units written by Ross C. Walker and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-04-18 with Science categories.

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.

Applied Parallel And Scientific Computing

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Author : Pekka Manninen
language : en
Publisher: Springer
Release Date : 2013-02-12

Applied Parallel And Scientific Computing written by Pekka Manninen and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-02-12 with Computers categories.

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.

Advances In Density Functional Theory And Beyond For Computational Chemistry

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Author : Wei Hu
language : en
Publisher: Frontiers Media SA
Release Date : 2021-09-13

Advances In Density Functional Theory And Beyond For Computational Chemistry written by Wei Hu and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-09-13 with Science categories.

Algorithms And Architectures For Parallel Processing

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Author : Ting Hu
language : en
Publisher: Springer
Release Date : 2018-12-29

Algorithms And Architectures For Parallel Processing written by Ting Hu and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-12-29 with Computers categories.

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

Parallel Computing Is Everywhere

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Author : S. Bassini
language : en
Publisher: IOS Press
Release Date : 2018-03-07

Parallel Computing Is Everywhere written by S. Bassini and has been published by IOS Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-03-07 with Computers categories.

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.

Gpu Gems 2

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Author : Matt Pharr
language : en
Publisher: Addison-Wesley Professional
Release Date : 2005

Gpu Gems 2 written by Matt Pharr and has been published by Addison-Wesley Professional this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with Computers categories.

More useful techniques, tips, and tricks for harnessing the power of the new generation of powerful GPUs.

Memoirs Of The Institute For Protein Research Osaka University

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Author :
language : en
Publisher:
Release Date : 2013

Memoirs Of The Institute For Protein Research Osaka University written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013 with Proteins categories.

Parallel Computer Architecture

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Author : David Culler
language : en
Publisher: Gulf Professional Publishing
Release Date : 1999

Parallel Computer Architecture written by David Culler and has been published by Gulf Professional Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999 with Computers categories.

This book outlines a set of issues that are critical to all of parallel architecture--communication latency, communication bandwidth, and coordination of cooperative work (across modern designs). It describes the set of techniques available in hardware and in software to address each issues and explore how the various techniques interact.

Programming Massively Parallel Processors

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Author : David B. Kirk
language : en
Publisher: Newnes
Release Date : 2012-12-31

Programming Massively Parallel Processors written by David B. Kirk and has been published by Newnes this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-31 with Computers categories.

Programming Massively Parallel Processors: A Hands-on Approach, Second Edition, teaches students how to program massively parallel processors. It offers a detailed discussion of various techniques for constructing parallel programs. Case studies are used to demonstrate the development process, which begins with computational thinking and ends with effective and efficient parallel programs. This guide shows both student and professional alike the basic concepts of parallel programming and GPU architecture. Topics of performance, floating-point format, parallel patterns, and dynamic parallelism are covered in depth. This revised edition contains more parallel programming examples, commonly-used libraries such as Thrust, and explanations of the latest tools. It also provides new coverage of CUDA 5.0, improved performance, enhanced development tools, increased hardware support, and more; increased coverage of related technology, OpenCL and new material on algorithm patterns, GPU clusters, host programming, and data parallelism; and two new case studies (on MRI reconstruction and molecular visualization) that explore the latest applications of CUDA and GPUs for scientific research and high-performance computing. This book should be a valuable resource for advanced students, software engineers, programmers, and hardware engineers. - New coverage of CUDA 5.0, improved performance, enhanced development tools, increased hardware support, and more - Increased coverage of related technology, OpenCL and new material on algorithm patterns, GPU clusters, host programming, and data parallelism - Two new case studies (on MRI reconstruction and molecular visualization) explore the latest applications of CUDA and GPUs for scientific research and high-performance computing