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.
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 2016-02-16 with total page 368 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.
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 569 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.
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:
Download or read book Pre and Post processing Tools for Electronic Structure Calculations written by Andrew Supka and published by . This book was released on 2018 with total page 104 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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.
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 687 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.
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 404 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.
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 519 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
Download or read book Acceleration of Large Scale Electronic Structure Simulations with Heterogeneous Parallel Computing written by Hoon Ryu and published by . This book was released on 2019 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Large-scale electronic structure simulations coupled to an empirical modeling approach are critical as they present a robust way to predict various quantum phenomena in realistically sized nanoscale structures that are hard to be handled with density functional theory. For tight-binding (TB) simulations of electronic structures that normally involve multimillion atomic systems for a direct comparison to experimentally realizable nanoscale materials and devices, we show that graphical processing unit (GPU) devices help in saving computing costs in terms of time and energy consumption. With a short introduction of the major numerical method adopted for TB simulations of electronic structures, this work presents a detailed description for the strategies to drive performance enhancement with GPU devices against traditional clusters of multicore processors. While this work only uses TB electronic structure simulations for benchmark tests, it can be also utilized as a practical guideline to enhance performance of numerical operations that involve large-scale sparse matrices.
Download or read book Electronic Structure written by Richard M. Martin and published by Cambridge University Press. This book was released on 2004-04-08 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: An important graduate textbook in condensed matter physics by highly regarded physicist.
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.
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"
Download or read book Development and Application of Methods for Performing Large Scale Electronic Structure Calculations written by Emil Briggs and published by . This book was released on 1995 with total page 166 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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:
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
Download or read book Modern Techniques of Surface Science written by D. P. Woodruff and published by Cambridge University Press. This book was released on 1994-03-03 with total page 612 pages. Available in PDF, EPUB and Kindle. Book excerpt: Revised and expanded second edition of the standard work on new techniques for studying solid surfaces.
