Electronic Structure Calculations On Graphics Processing Units

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Electronic Structure Calculations on Graphics Processing Units

Author : Ross C. Walker
Publisher : John Wiley & Sons
ISBN 13 : 1118661788
Total Pages : 372 pages
Book Rating : 4.1/5 (186 download)

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Book Synopsis Electronic Structure Calculations on Graphics Processing Units by : Ross C. Walker

Download or read book Electronic Structure Calculations on Graphics Processing Units written by Ross C. Walker and published by John Wiley & Sons. This book was released on 2016-04-18 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Author : Pekka Manninen
Publisher : Springer
ISBN 13 : 3642368034
Total Pages : 568 pages
Book Rating : 4.6/5 (423 download)

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Book Synopsis Applied Parallel and Scientific Computing by : Pekka Manninen

Download or read book Applied Parallel and Scientific Computing written by Pekka Manninen and published by Springer. This book was released on 2013-02-12 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Author : Wei Hu
Publisher : Frontiers Media SA
ISBN 13 : 2889713008
Total Pages : 116 pages
Book Rating : 4.8/5 (897 download)

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Book Synopsis Advances in Density Functional Theory and Beyond for Computational Chemistry by : Wei Hu

Download or read book Advances in Density Functional Theory and Beyond for Computational Chemistry written by Wei Hu and published by Frontiers Media SA. This book was released on 2021-09-13 with total page 116 pages. Available in PDF, EPUB and Kindle. Book excerpt:

GPU Gems 2

Author : Matt Pharr
Publisher : Addison-Wesley Professional
ISBN 13 : 9780321335593
Total Pages : 814 pages
Book Rating : 4.3/5 (355 download)

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Book Synopsis GPU Gems 2 by : Matt Pharr

Download or read book GPU Gems 2 written by Matt Pharr and published by Addison-Wesley Professional. This book was released on 2005 with total page 814 pages. Available in PDF, EPUB and Kindle. Book excerpt: More useful techniques, tips, and tricks for harnessing the power of the new generation of powerful GPUs.

High Performance Computing - HiPC 2007

Author : Srinivas Aluru
Publisher : Springer
ISBN 13 : 3540772200
Total Pages : 663 pages
Book Rating : 4.5/5 (47 download)

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Book Synopsis High Performance Computing - HiPC 2007 by : Srinivas Aluru

Download or read book High Performance Computing - HiPC 2007 written by Srinivas Aluru and published by Springer. This book was released on 2008-01-22 with total page 663 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Numerical Computations with GPUs

Author : Volodymyr Kindratenko
Publisher : Springer
ISBN 13 : 3319065483
Total Pages : 405 pages
Book Rating : 4.3/5 (19 download)

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Book Synopsis Numerical Computations with GPUs by : Volodymyr Kindratenko

Download or read book Numerical Computations with GPUs written by Volodymyr Kindratenko and published by Springer. This book was released on 2014-07-03 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Parallel Computer Architecture

Author : David Culler
Publisher : Gulf Professional Publishing
ISBN 13 : 1558603433
Total Pages : 1056 pages
Book Rating : 4.5/5 (586 download)

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Book Synopsis Parallel Computer Architecture by : David Culler

Download or read book Parallel Computer Architecture written by David Culler and published by Gulf Professional Publishing. This book was released on 1999 with total page 1056 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Recent Advances in Density Functional Methods

Author : Delano P Chong
Publisher : World Scientific
ISBN 13 : 9814497347
Total Pages : 340 pages
Book Rating : 4.8/5 (144 download)

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Book Synopsis Recent Advances in Density Functional Methods by : Delano P Chong

Download or read book Recent Advances in Density Functional Methods written by Delano P Chong and published by World Scientific. This book was released on 1997-05-14 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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:

Programming Massively Parallel Processors

Author : David B. Kirk
Publisher : Newnes
ISBN 13 : 0123914183
Total Pages : 514 pages
Book Rating : 4.1/5 (239 download)

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Book Synopsis Programming Massively Parallel Processors by : David B. Kirk

Download or read book Programming Massively Parallel Processors written by David B. Kirk and published by Newnes. This book was released on 2012-12-31 with total page 514 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Parallel Computing

Author : Barbara Chapman
Publisher : IOS Press
ISBN 13 : 1607505290
Total Pages : 760 pages
Book Rating : 4.6/5 (75 download)

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Book Synopsis Parallel Computing by : Barbara Chapman

Download or read book Parallel Computing written by Barbara Chapman and published by IOS Press. This book was released on 2010 with total page 760 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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"

CUDA Application Design and Development

Author : Rob Farber
Publisher : Elsevier
ISBN 13 : 0123884268
Total Pages : 338 pages
Book Rating : 4.1/5 (238 download)

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Book Synopsis CUDA Application Design and Development by : Rob Farber

Download or read book CUDA Application Design and Development written by Rob Farber and published by Elsevier. This book was released on 2011-10-31 with total page 338 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Electronic Design Automation with Graphic Processors

Author : Yangdong Deng
Publisher :
ISBN 13 : 9781601986801
Total Pages : 190 pages
Book Rating : 4.9/5 (868 download)

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Book Synopsis Electronic Design Automation with Graphic Processors by : Yangdong Deng

Download or read book Electronic Design Automation with Graphic Processors written by Yangdong Deng and published by . This book was released on 2013-06 with total page 190 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Memoirs of the Institute for Protein Research, Osaka University

Author :
Publisher :
ISBN 13 :
Total Pages : 176 pages
Book Rating : 4.:/5 (319 download)

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Book Synopsis Memoirs of the Institute for Protein Research, Osaka University by :

Download or read book Memoirs of the Institute for Protein Research, Osaka University written by and published by . This book was released on 2013 with total page 176 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Exploring Chemistry with Electronic Structure Methods

Author : James B. Foresman
Publisher :
ISBN 13 :
Total Pages : 368 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Exploring Chemistry with Electronic Structure Methods by : James B. Foresman

Download or read book Exploring Chemistry with Electronic Structure Methods written by James B. Foresman and published by . This book was released on 1996 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Theory and Applications of Computational Chemistry

Author : Clifford Dykstra
Publisher : Elsevier
ISBN 13 : 0080456243
Total Pages : 1336 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Theory and Applications of Computational Chemistry by : Clifford Dykstra

Download or read book Theory and Applications of Computational Chemistry written by Clifford Dykstra and published by Elsevier. This book was released on 2011-10-13 with total page 1336 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field

Molecular Electronic-Structure Theory

Author : Trygve Helgaker
Publisher : John Wiley & Sons
ISBN 13 : 1119019559
Total Pages : 949 pages
Book Rating : 4.1/5 (19 download)

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Book Synopsis Molecular Electronic-Structure Theory by : Trygve Helgaker

Download or read book Molecular Electronic-Structure Theory written by Trygve Helgaker and published by John Wiley & Sons. This book was released on 2014-08-11 with total page 949 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.

Computer Organization and Design RISC-V Edition

Author : David A. Patterson
Publisher : Morgan Kaufmann
ISBN 13 : 0128122765
Total Pages : 696 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Computer Organization and Design RISC-V Edition by : David A. Patterson

Download or read book Computer Organization and Design RISC-V Edition written by David A. Patterson and published by Morgan Kaufmann. This book was released on 2017-05-12 with total page 696 pages. Available in PDF, EPUB and Kindle. Book excerpt: The new RISC-V Edition of Computer Organization and Design features the RISC-V open source instruction set architecture, the first open source architecture designed to be used in modern computing environments such as cloud computing, mobile devices, and other embedded systems. With the post-PC era now upon us, Computer Organization and Design moves forward to explore this generational change with examples, exercises, and material highlighting the emergence of mobile computing and the Cloud. Updated content featuring tablet computers, Cloud infrastructure, and the x86 (cloud computing) and ARM (mobile computing devices) architectures is included. An online companion Web site provides advanced content for further study, appendices, glossary, references, and recommended reading. Features RISC-V, the first such architecture designed to be used in modern computing environments, such as cloud computing, mobile devices, and other embedded systems Includes relevant examples, exercises, and material highlighting the emergence of mobile computing and the cloud