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Author: Ross C. Walker Publisher: John Wiley & Sons ISBN: 1118661788 Category : Science Languages : en Pages : 372
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: 1118661788 Category : Science Languages : en Pages : 372
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
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: Pekka Manninen Publisher: Springer ISBN: 3642368034 Category : Computers Languages : en Pages : 569
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: Ting Hu Publisher: Springer ISBN: 3030052346 Category : Computers Languages : en Pages : 210
Book Description
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
Author: S. Bassini Publisher: IOS Press ISBN: 1614998434 Category : Computers Languages : en Pages : 852
Book Description
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.
Author: I. Foster Publisher: IOS Press ISBN: 1643680714 Category : Computers Languages : en Pages : 806
Book Description
The year 2019 marked four decades of cluster computing, a history that began in 1979 when the first cluster systems using Components Off The Shelf (COTS) became operational. This achievement resulted in a rapidly growing interest in affordable parallel computing for solving compute intensive and large scale problems. It also directly lead to the founding of the Parco conference series. Starting in 1983, the International Conference on Parallel Computing, ParCo, has long been a leading venue for discussions of important developments, applications, and future trends in cluster computing, parallel computing, and high-performance computing. ParCo2019, held in Prague, Czech Republic, from 10 – 13 September 2019, was no exception. Its papers, invited talks, and specialized mini-symposia addressed cutting-edge topics in computer architectures, programming methods for specialized devices such as field programmable gate arrays (FPGAs) and graphical processing units (GPUs), innovative applications of parallel computers, approaches to reproducibility in parallel computations, and other relevant areas. This book presents the proceedings of ParCo2019, with the goal of making the many fascinating topics discussed at the meeting accessible to a broader audience. The proceedings contains 57 contributions in total, all of which have been peer-reviewed after their presentation. These papers give a wide ranging overview of the current status of research, developments, and applications in parallel computing.
Author: Rob Farber Publisher: Elsevier ISBN: 0123884268 Category : Computers Languages : en Pages : 338
Book Description
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.
Author: Norman L. Allinger Publisher: John Wiley & Sons ISBN: 1118043529 Category : Science Languages : en Pages : 356
Book Description
A guide to analyzing the structures and properties of organic molecules Until recently, the study of organic molecules has traveled down two disparate intellectual paths—the experimental, or physical, method and the computational, or theoretical, method. Working somewhat independently of each other, these disciplines have guided research for decades, but they are now being combined efficiently into one unified strategy. Molecular Structure delivers the essential fundamentals on both the experimental and computational methods, then goes further to show how these approaches can join forces to produce more effective analysis of the structure and properties of organic compounds by: Looking at experimental structures: electron, neutron, X-ray diffraction, and microwave spectroscopy as well as computational structures: ab initio, semi-empirical molecular orbital, and molecular mechanics calculations Discussing various electronic effects, particularly stereoelectronic effects, including hyperconjugation, negative hyperconjugation, the Bohlmann and anomeric effects, and how and why these cause changes in structures and properties of molecules Illustrating complex carbohydrate effects such as the gauche effect, the delta-two effect, and the external anomeric torsional effect Covering hydrogen bonding, the CH bond, and how energies, especially heats of formation, can be affected Using molecular mechanics to tie all of these things together in the familiar language of the organic chemist, valence bond pictures Authored by a founding father of computational chemistry, Molecular Structure broadens the scope of the subject by serving as a pioneering guide for workers in the fields of organic, biological, and computational chemistry, as they explore new possibilities to advance their discoveries. This work will also be of interest to many of those in tangential or dependent fields, including medicinal and pharmaceutical chemistry and pharmacology.
Author: Ross C. Walker
Author: Ross C. Walker
Author: Ross C. Walker
Author: Pekka Manninen
Author: Wei Hu
Author: Ting Hu
Author: S. Bassini
Author: Matt Pharr
Author: I. Foster
Author: Rob Farber
Author: Norman L. Allinger