Electronic Structure Calculations On Graphics Processing Units

Author : Ross C. Walker,Andreas W. Goetz
Publisher : John Wiley & Sons
Page : 368 pages
File Size : 42,8 Mb
Release : 2016-02-16
Category : Science
ISBN : 9781118670705

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Electronic Structure Calculations on Graphics Processing Units by Ross C. Walker,Andreas W. Goetz Pdf

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,Andreas W. Goetz
Publisher : John Wiley & Sons
Page : 372 pages
File Size : 52,9 Mb
Release : 2016-04-18
Category : Science
ISBN : 9781118661789

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Electronic Structure Calculations on Graphics Processing Units by Ross C. Walker,Andreas W. Goetz Pdf

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,Per Öster
Publisher : Springer
Page : 569 pages
File Size : 47,8 Mb
Release : 2013-02-12
Category : Computers
ISBN : 9783642368035

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Applied Parallel and Scientific Computing by Pekka Manninen,Per Öster Pdf

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,Mohan Chen
Publisher : Frontiers Media SA
Page : 116 pages
File Size : 49,8 Mb
Release : 2021-09-13
Category : Science
ISBN : 9782889713004

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Advances in Density Functional Theory and Beyond for Computational Chemistry by Wei Hu,Mohan Chen Pdf

Author : Matt Pharr,Randima Fernando
Publisher : Addison-Wesley Professional
Page : 814 pages
File Size : 43,7 Mb
Release : 2005
Category : Computers
ISBN : 0321335597

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GPU Gems 2 by Matt Pharr,Randima Fernando Pdf

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

Author : Srinivas Aluru,Manish Parashar,Ramamurthy Badrinath,Viktor K. Prasanna
Publisher : Springer
Page : 663 pages
File Size : 55,8 Mb
Release : 2008-01-22
Category : Computers
ISBN : 9783540772200

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High Performance Computing - HiPC 2007 by Srinivas Aluru,Manish Parashar,Ramamurthy Badrinath,Viktor K. Prasanna Pdf

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 : Volodymyr Kindratenko
Publisher : Springer
Page : 404 pages
File Size : 42,5 Mb
Release : 2014-07-03
Category : Computers
ISBN : 9783319065489

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Numerical Computations with GPUs by Volodymyr Kindratenko Pdf

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,Shuai Mu
Publisher : Unknown
Page : 190 pages
File Size : 53,8 Mb
Release : 2013-06
Category : Computer-aided design
ISBN : 1601986807

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Electronic Design Automation with Graphic Processors by Yangdong Deng,Shuai Mu Pdf

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 : Anonim
Publisher : Unknown
Page : 176 pages
File Size : 45,8 Mb
Release : 2013
Category : Proteins
ISBN : MINN:31951D036639212

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Memoirs of the Institute for Protein Research, Osaka University by Anonim Pdf

Author : Delano P Chong
Publisher : World Scientific
Page : 340 pages
File Size : 43,7 Mb
Release : 1997-05-14
Category : Science
ISBN : 9789814497343

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Recent Advances in Density Functional Methods by Delano P Chong Pdf

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. Contents:On the Calculation of Energies and Optimised Geometries from Exchange-Correlation Potentials (D J Tozer & N C Handy)A Grid-Free Implementation of Density Functional Theory (J E Almlöf & Y C Zheng)Continuum Dielectric Models for the Solvent and Density Functional Theory: The State-of-the-Art (G D Luca et al.)On the Calculation of Multiplets (C A Daul et al.)Structural and Dynamical Features of Hydrogen Bonds from Conventional and Hybrid Density Functional Methods (C Adamo & V Barone)Chemistry by Density Functional Theory (C W Bauschlicher, Jr. et al.)The Self-Interaction Corrected Local Density Approximation Method (M A Whitehead)Index Readership: Researchers and graduate students in computational chemistry and computational physics. keywords:

Author : David B. Kirk,Wen-mei W. Hwu
Publisher : Newnes
Page : 519 pages
File Size : 49,6 Mb
Release : 2012-12-31
Category : Computers
ISBN : 9780123914187

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Programming Massively Parallel Processors by David B. Kirk,Wen-mei W. Hwu Pdf

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

Author : David Culler,Jaswinder Pal Singh,Anoop Gupta
Publisher : Gulf Professional Publishing
Page : 1056 pages
File Size : 41,9 Mb
Release : 1999
Category : Computers
ISBN : 9781558603431

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Parallel Computer Architecture by David Culler,Jaswinder Pal Singh,Anoop Gupta Pdf

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.

Author : Barbara Chapman
Publisher : IOS Press
Page : 760 pages
File Size : 49,9 Mb
Release : 2010
Category : Computers
ISBN : 9781607505297

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Parallel Computing by Barbara Chapman Pdf

From Multicores and GPUs to Petascale. Parallel computing technologies have brought dramatic changes to mainstream computing the majority of todays PCs, laptops and even notebooks incorporate multiprocessor chips with up to four processors. Standard components are increasingly combined with GPUs Graphics Processing Unit, originally designed for high-speed graphics processing, and FPGAs Free Programmable Gate Array to build parallel computers with a wide spectrum of high-speed processing functions. The scale of this powerful hardware is limited only by factors such as energy consumption and thermal control. However, in addition to"

Author : James B. Foresman,AEleen Frisch
Publisher : Unknown
Page : 368 pages
File Size : 53,7 Mb
Release : 1996
Category : Computers
ISBN : UOM:39015048074044

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Exploring Chemistry with Electronic Structure Methods by James B. Foresman,AEleen Frisch Pdf

Author : Anonim
Publisher : Unknown
Page : 232 pages
File Size : 54,9 Mb
Release : 2016
Category : Military research
ISBN : UCBK:C110680512

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Science & Technology Review by Anonim Pdf