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Author: Ross C. Walker
Publisher: John Wiley & Sons
ISBN: 1118670701
Category : Science
Languages : en
Pages : 368
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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: 1118670701
Category : Science
Languages : en
Pages : 368
Get Book
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: Wei Hu
Publisher: Frontiers Media SA
ISBN: 2889713008
Category : Science
Languages : en
Pages : 116
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Book Description
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: 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.
Author: Srinivas Aluru
Publisher: Springer
ISBN: 3540772200
Category : Computers
Languages : en
Pages : 687
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Book Description
This book constitutes the refereed proceedings of the 14th International Conference on High-Performance Computing, HiPC 2007, held in Goa, India, in December 2007. The 53 revised full papers presented together with the abstracts of five keynote talks were carefully reviewed and selected from 253 submissions. The papers are organized in topical sections on a broad range of applications including I/O and FPGAs, and microarchitecture and multiprocessor architecture.
Author: Delano Pun Chong
Publisher: World Scientific
ISBN: 9814497347
Category : Science
Languages : en
Pages : 340
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Book Description
Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT.This Part II expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part I in 1995), while others extend the applications to wider range of molecules and their environments. Together, this and other recent review volumes on DFT show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should hopefully stimulate frutiful developments in formal theory, better exchange-correlation functionals, and linear scaling methodology.
Author: Volodymyr Kindratenko
Publisher: Springer
ISBN: 3319065483
Category : Computers
Languages : en
Pages : 404
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Book Description
This book brings together research on numerical methods adapted for Graphics Processing Units (GPUs). It explains recent efforts to adapt classic numerical methods, including solution of linear equations and FFT, for massively parallel GPU architectures. This volume consolidates recent research and adaptations, covering widely used methods that are at the core of many scientific and engineering computations. Each chapter is written by authors working on a specific group of methods; these leading experts provide mathematical background, parallel algorithms and implementation details leading to reusable, adaptable and scalable code fragments. This book also serves as a GPU implementation manual for many numerical algorithms, sharing tips on GPUs that can increase application efficiency. The valuable insights into parallelization strategies for GPUs are supplemented by ready-to-use code fragments. Numerical Computations with GPUs targets professionals and researchers working in high performance computing and GPU programming. Advanced-level students focused on computer science and mathematics will also find this book useful as secondary text book or reference.
Author: Yangdong Deng
Publisher:
ISBN: 9781601986801
Category : Computer-aided design
Languages : en
Pages : 190
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Book Description
A state-of-the-art review of the existing literature on Graphics Processing Units (GPU)-based EDA computing. Considering the diversity of Very Large Scale Integrated (VLSI) Computer Aided Design (CAD) algorithms, it puts forward a taxonomy of EDA computing patterns that can be used as basic building blocks to construct complex EDA applications.
Author:
Publisher:
ISBN:
Category : Proteins
Languages : en
Pages : 176
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Book Description
Author: David B. Kirk
Publisher: Newnes
ISBN: 0123914183
Category : Computers
Languages : en
Pages : 519
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Book Description
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
