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Author : Michael Eric Colvin
Publisher :
ISBN 13 :
Total Pages : 242 pages
Book Rating : 4.:/5 (29 download)
Download or read book Quantum Chemical Methods for Massively Parallel Computers written by Michael Eric Colvin and published by . This book was released on 1986 with total page 242 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Timothy G. Mattson
Publisher : Wiley-VCH
ISBN 13 :
Total Pages : 240 pages
Book Rating : 4.3/5 (91 download)
Download or read book Parallel Computing in Computational Chemistry written by Timothy G. Mattson and published by Wiley-VCH. This book was released on 1995-07-27 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: Developed from a symposium sponsored by the Division of Computers in Chemistry at the 207th National Meeting of the American Chemical Society, San Diego, California, March 13-17, 1994.
Author : Stephen Wilson
Publisher : Springer Science & Business Media
ISBN 13 : 1461574161
Total Pages : 256 pages
Book Rating : 4.4/5 (615 download)
Download or read book Methods in Computational Chemistry written by Stephen Wilson and published by Springer Science & Business Media. This book was released on 2013-12-01 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent years have seen the proliferation of new computer designs that employ parallel processing in one form or another in order to achieve maximum performance. Although the idea of improving the performance of computing machines by carrying out parts of the computation concurrently is not new (indeed, the concept was known to Babbage ), such machines have, until fairly recently, been confined to a few specialist research laboratories. Nowadays, parallel computers are commercially available and they are finding a wide range of applications in chemical calculations. The purpose of this volume is to review the impact that the advent of concurrent computation is already having, and is likely to have in the future, on chemical calculations. Although the potential of concurrent computation is still far from its full realization, it is already clear that it may turn out to be second in importance only to the introduction of the electronic digital computer itself.
Author : Curtis L. Janssen
Publisher : CRC Press
ISBN 13 : 1420051652
Total Pages : 232 pages
Book Rating : 4.4/5 (2 download)
Download or read book Parallel Computing in Quantum Chemistry written by Curtis L. Janssen and published by CRC Press. This book was released on 2008-04-09 with total page 232 pages. Available in PDF, EPUB and Kindle. Book excerpt: An In-Depth View of Hardware Issues, Programming Practices, and Implementation of Key Methods Exploring the challenges of parallel programming from the perspective of quantum chemists, Parallel Computing in Quantum Chemistry thoroughly covers topics relevant to designing and implementing parallel quantum chemistry programs. Focu
Author : Peter Grassberger
Publisher : World Scientific
ISBN 13 : 9814493554
Total Pages : 395 pages
Book Rating : 4.8/5 (144 download)
Download or read book Molecular Dynamics On Parallel Computers written by Peter Grassberger and published by World Scientific. This book was released on 2000-02-22 with total page 395 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular dynamics is a well-established technique for simulating complex many-particle systems in many areas of physics, chemistry, and astrophysics. The huge computational requirements for simulations of large systems, especially with long-range forces, demand the use of massively parallel computers. Designing efficient algorithms for these problems is a highly non-trivial task.This book contains the invited talks and abstracts presented at a conference by more than 100 researchers from various fields: computer science, solid state physics, high energy physics, polymers, biochemistry, granular materials and astrophysics. Most of the contributions have been written by users of massively parallel computers and deal with practical issues, but there are also contributions tackling more fundamental algorithmic problems.
Author : Andrew L. Sargent
Publisher :
ISBN 13 :
Total Pages : 20 pages
Book Rating : 4.:/5 (288 download)
Download or read book Massively Parallel Algorithms for Electronic Structure Calculations in Quantum Chemistry written by Andrew L. Sargent and published by . This book was released on 1993 with total page 20 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
ISBN 13 : 0470126108
Total Pages : 502 pages
Book Rating : 4.4/5 (71 download)
Download or read book Reviews in Computational Chemistry, Volume 6 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 502 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 6 of the successful series 'Reviews in Computational Chemistry' contains articles of interest to pharmaceutical chemists, biological chemists, chemical engineers, inorganic and organometallic chemists, synthetic organic chemists, polymer chemists, and theoretical chemists. The series is designed to help the chemistry community keep current with the many new developments in computational techniques. The writing style is refreshingly pedagogical and non-mathematical, allowing students and researchers access to computational methods outside their immediate area of expertise.
Author :
Publisher :
ISBN 13 :
Total Pages : 644 pages
Book Rating : 4.:/5 (3 download)
Download or read book Energy Research Abstracts written by and published by . This book was released on 1987 with total page 644 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Lucjan Piela
Publisher : Elsevier
ISBN 13 : 0444642498
Total Pages : 688 pages
Book Rating : 4.4/5 (446 download)
Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2020-01-11 with total page 688 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ideas of Quantum Chemistry, Volume Two: Interactions highlights the motions and systems in quantum chemistry and the models and tools used to assess them, thus giving detailed insights into the behaviors underlying quantum chemistry. Using an innovative structure to show the logical relationships between different topics, systems and methods, it answers questions and emphasizes knowledge using practical examples. Beginning with a review of the orbital model of electronic motion in periodic systems, the book goes on to explore the correlation of electronic motions, density functional theory (DFT), electric and magnetic fields, intermolecular interactions, chemical reactions and information processing. This third release has been updated and revised to cover the latest developments in the field. It can be used on its own as a guide to key interactions and tools or in combination with Volume Two to give a complete overview of the field. Features a practical range of quantum chemical problems throughout to support further understanding of interactions Uses informal language and unique structure to make complex topics accessible Includes new sections on Electronic Currents, Electron Autocorrelation and Spintronics
Author : David B. Kirk
Publisher : Newnes
ISBN 13 : 0123914183
Total Pages : 519 pages
Book Rating : 4.1/5 (239 download)
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
Author : Oleksandr Loboda
Publisher : Springer Science & Business Media
ISBN 13 : 3642318444
Total Pages : 161 pages
Book Rating : 4.6/5 (423 download)
Download or read book Quantum-chemical studies on Porphyrins, Fullerenes and Carbon Nanostructures written by Oleksandr Loboda and published by Springer Science & Business Media. This book was released on 2012-09-19 with total page 161 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents theoretical studies of electronic structure, optical and spectroscopic properties of a number of compounds such as porphyrins, fullerenes and heteroatomic single-wall nanotubes. The book presents new, faster calculation methods for application in quantum-chemical theory of electronic structures. It addresses issues of practical importance such as the development of materials for photosensitizers, organic LEDs and solar cells.
Author : Yan Pei
Publisher : Springer Nature
ISBN 13 : 9811941327
Total Pages : 1324 pages
Book Rating : 4.8/5 (119 download)
Download or read book Innovative Computing written by Yan Pei and published by Springer Nature. This book was released on 2022-10-14 with total page 1324 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book comprises select proceedings of the 5th International Conference on Innovative Computing (IC 2022) focusing on cutting-edge research carried out in the areas of information technology, science, and engineering. Some of the themes covered in this book are cloud communications and networking, high performance computing, architecture for secure and interactive IoT, satellite communication, wearable network and system, infrastructure management, etc. The essays are written by leading international experts, making it a valuable resource for researchers and practicing engineers alike.
Author : Antonio Laganà
Publisher : Springer
ISBN 13 : 3319623567
Total Pages : 219 pages
Book Rating : 4.3/5 (196 download)
Download or read book Chemical Reactions written by Antonio Laganà and published by Springer. This book was released on 2018-01-17 with total page 219 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate textbook, written by experienced lecturers, features the study and computation of efficient reactive processes. The text begins with the problem of determining the chemical reaction properties by first decomposing complex processes into their elementary components. Next, the problem of two colliding mass points is investigated and relationships between initial conditions and collision outcomes are discussed. The failure of classical approaches to match experimental information is discussed and a quantum formulation of the calculation of the properties of two colliding bodies is provided. The authors go onto describe how the formalism is extended to structured collision partners by discussing the methods used to compute the electronic structure of polyelectronic reactants and products and the formalism of atom diatom reactions. Additionally, the relationships between the features of the potential energy surface and the outcomes of the reactive dynamics, are discussed. Methods for computing quantum, classical, and semi-classical reactive probabilities based on the already discussed concepts and tools are also featured and the resulting main typical reactive behaviors are analyzed. Finally, the possibility of composing the computational tools and technologies needed to tackle more complex simulations as well as the various competences and distributed computing infrastructure needed for developing synergistic approaches to innovation are presented.
Author : Bessis, Nik
Publisher : IGI Global
ISBN 13 : 1466609079
Total Pages : 426 pages
Book Rating : 4.4/5 (666 download)
Download or read book Technology Integration Advancements in Distributed Systems and Computing written by Bessis, Nik and published by IGI Global. This book was released on 2012-04-30 with total page 426 pages. Available in PDF, EPUB and Kindle. Book excerpt: The functionality of distributed computing systems has advanced greatly in recent months, and staying abreast of the latest research within the field is difficult. Technology Integration Advancements in Distributed Systems and Computing offers a vital compendium of research and developments within the field of distributed computing, giving case studies, frameworks, architectures, and best practices for academics and practitioners alike. With authors from around the world and the latest research from experts within the field, this resource acts as both a reference guide and research handbook.
Author : Paul Ferdinand Baumeister
Publisher : Forschungszentrum Jülich
ISBN 13 : 3893368361
Total Pages : 233 pages
Book Rating : 4.8/5 (933 download)
Download or read book Real-space Finite-difference PAW Method for Large-scale Applications on Massively Parallel Computers written by Paul Ferdinand Baumeister and published by Forschungszentrum Jülich. This book was released on 2012 with total page 233 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : National Research Council
Publisher : National Academies Press
ISBN 13 : 0309052777
Total Pages : 134 pages
Book Rating : 4.3/5 (9 download)
Download or read book Evolving the High Performance Computing and Communications Initiative to Support the Nation's Information Infrastructure written by National Research Council and published by National Academies Press. This book was released on 1995-03-27 with total page 134 pages. Available in PDF, EPUB and Kindle. Book excerpt: Maintaining the United States' strong lead in information technology will require continued federal support of research in this area, most of which is currently funded under the High Performance Computing and Communications Initiative (HPCCI). The Initiative has already accomplished a great deal and should be continued. This book provides 13 major recommendations for refining both HPCCI and support of information technology research in general. It also provides a good overview of the development of HPCC technologies.
Author : Yuji Mochizuki
Publisher : Springer Nature
ISBN 13 : 9811592357
Total Pages : 606 pages
Book Rating : 4.8/5 (115 download)
Download or read book Recent Advances of the Fragment Molecular Orbital Method written by Yuji Mochizuki and published by Springer Nature. This book was released on 2021-01-04 with total page 606 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers recent advances of the fragment molecular orbital (FMO) method, consisting of 5 parts and a total of 30 chapters written by FMO experts. The FMO method is a promising way to calculate large-scale molecular systems such as proteins in a quantum mechanical framework. The highly efficient parallelism deserves being considered the principal advantage of FMO calculations. Additionally, the FMO method can be employed as an analysis tool by using the inter-fragment (pairwise) interaction energies, among others, and this feature has been utilized well in biophysical and pharmaceutical chemistry. In recent years, the methodological developments of FMO have been remarkable, and both reliability and applicability have been enhanced, in particular, for non-bio problems. The current trend of the parallel computing facility is of the many-core type, and adaptation to modern computer environments has been explored as well. In this book, a historical review of FMO and comparison to other methods are provided in Part I (two chapters) and major FMO programs (GAMESS-US, ABINIT-MP, PAICS and OpenFMO) are described in Part II (four chapters). dedicated to pharmaceutical activities (twelve chapters). A variety of new applications with methodological breakthroughs are introduced in Part IV (six chapters). Finally, computer and information science-oriented topics including massively parallel computation and machine learning are addressed in Part V (six chapters). Many color figures and illustrations are included. Readers can refer to this book in its entirety as a practical textbook of the FMO method or read only the chapters of greatest interest to them.
