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Parallel Computing In Quantum Chemistry Message Passing And Beyond For A General Ab Initio Program System
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Book Synopsis High performance computing and networking by : Wolfgang Gentzsch
Download or read book High performance computing and networking written by Wolfgang Gentzsch and published by Springer Science & Business Media. This book was released on 1994 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annotation High-performance computing and networking (HPCN) is driven by several initiatives in Europe, the United States, and Japan. In Europe several groups encouraged the Commission of the European Communities to start an HPCN programme. This two-volume work presents the proceedings of HPCN Europe 1994. Volume 1 includes sections on: keynote talks, HPCN and visualization in industry, algorithms for engineering applications, electrical computer-aided engineering, computational fluid dynamics, computational chemistry, materials science, weather simulations, environmental applications and climate, high-energy physics and astrophysics, neuroscience and neural networks, and database applications.
Book Synopsis High Performance Computing in Science and Engineering ’99 by : E. Krause
Download or read book High Performance Computing in Science and Engineering ’99 written by E. Krause and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 524 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book contains reports about the most significant projects from science and engineering of the Federal High Performance Computing Center Stuttgart (HLRS). They were carefully selected in a peer-review process and are showcases of an innovative combination of state-of-the-art modeling, novel algorithms and the use of leading-edge parallel computer technology. The projects of HLRS are using supercomputer systems operated jointly by university and industry and therefore a special emphasis has been put on the industrial relevance of results and methods.
Book Synopsis New Trends in Quantum Systems in Chemistry and Physics by : J. Maruani
Download or read book New Trends in Quantum Systems in Chemistry and Physics written by J. Maruani and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 421 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes collect thirty-eight selected papers from the scientific contributions presented at the Fourth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IV), held in Marly-le-Roi (France) in April 22-27, 1999, A total ofone hundred and fifteen scientists attended the workshop, 99 from Europe and 16 from the rest ofthe world. They discussed the state of the art, new trends, and future evolution of the methods and applications. The workshop was held in the old town of Marly-le-Roi, which lies to the West of Paris between the historic centres of Saint-Germain-en-Laye and Versailles. Participants were housed at the National Youth Institute, where over sixty lectures were given by l- ding members ofthe scientific community; in addition, over sixty posters were presented in two very animated sessions. We are grateful to the oral speakers and to the poster p- senters for making the workshop such an stimulating experience. The social programme was also memorable - and notjust for the closing banquet, which was held at the French Senate House. We are sure that participants will long remember their visit to the 'Musée des Antiquités Nationales': created by Napoleon III at the birthplace ofLouis XIV, this museum boasts one ofthe world finest collections ofarcheological artifacts. The Marly-le-Roi workshop followed the format established at the three previous meetings, organized by Prof.
Book Synopsis Government Reports Announcements & Index by :
Download or read book Government Reports Announcements & Index written by and published by . This book was released on 1995 with total page 776 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Reviews in Computational Chemistry, Volume 6 by : Kenny B. Lipkowitz
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.
Download or read book Energy Research Abstracts written by and published by . This book was released on 1995 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book 并行程序设计 written by Foster and published by . This book was released on 2002 with total page 381 pages. Available in PDF, EPUB and Kindle. Book excerpt: 国外著名高等院校信息科学与技术优秀教材
Book Synopsis Beyond the Molecular Frontier by : National Research Council
Download or read book Beyond the Molecular Frontier written by National Research Council and published by National Academies Press. This book was released on 2003-03-19 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.
Book Synopsis Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology by : National Research Council
Download or read book Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology written by National Research Council and published by National Academies Press. This book was released on 1999-08-31 with total page 235 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Chemical Sciences Roundtable provides a forum for discussing chemically related issues affecting government, industry and government. The goal is to strengthen the chemical sciences by foster communication among all the important stakeholders. At a recent Roundtable meeting, information technology was identified as an issue of increasing importance to all sectors of the chemical enterprise. This book is the result of a workshop convened to explore this topic.
Book Synopsis Essentials of Computational Chemistry by : Christopher J. Cramer
Download or read book Essentials of Computational Chemistry written by Christopher J. Cramer and published by John Wiley & Sons. This book was released on 2013-04-29 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt: Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
Author :National Academies of Sciences, Engineering, and Medicine Publisher :National Academies Press ISBN 13 :030947969X Total Pages :273 pages Book Rating :4.3/5 (94 download)
Book Synopsis Quantum Computing by : National Academies of Sciences, Engineering, and Medicine
Download or read book Quantum Computing written by National Academies of Sciences, Engineering, and Medicine and published by National Academies Press. This book was released on 2019-04-27 with total page 273 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum mechanics, the subfield of physics that describes the behavior of very small (quantum) particles, provides the basis for a new paradigm of computing. First proposed in the 1980s as a way to improve computational modeling of quantum systems, the field of quantum computing has recently garnered significant attention due to progress in building small-scale devices. However, significant technical advances will be required before a large-scale, practical quantum computer can be achieved. Quantum Computing: Progress and Prospects provides an introduction to the field, including the unique characteristics and constraints of the technology, and assesses the feasibility and implications of creating a functional quantum computer capable of addressing real-world problems. This report considers hardware and software requirements, quantum algorithms, drivers of advances in quantum computing and quantum devices, benchmarks associated with relevant use cases, the time and resources required, and how to assess the probability of success.
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 1993 with total page 269 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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:
Book Synopsis Ab Initio Molecular Dynamics by : Dominik Marx
Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Book Synopsis Density Functional Theory by : David S. Sholl
Download or read book Density Functional Theory written by David S. Sholl and published by John Wiley & Sons. This book was released on 2011-09-20 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.
Book Synopsis Machine Learning Meets Quantum Physics by : Kristof T. Schütt
Download or read book Machine Learning Meets Quantum Physics written by Kristof T. Schütt and published by Springer Nature. This book was released on 2020-06-03 with total page 473 pages. Available in PDF, EPUB and Kindle. Book excerpt: Designing molecules and materials with desired properties is an important prerequisite for advancing technology in our modern societies. This requires both the ability to calculate accurate microscopic properties, such as energies, forces and electrostatic multipoles of specific configurations, as well as efficient sampling of potential energy surfaces to obtain corresponding macroscopic properties. Tools that can provide this are accurate first-principles calculations rooted in quantum mechanics, and statistical mechanics, respectively. Unfortunately, they come at a high computational cost that prohibits calculations for large systems and long time-scales, thus presenting a severe bottleneck both for searching the vast chemical compound space and the stupendously many dynamical configurations that a molecule can assume. To overcome this challenge, recently there have been increased efforts to accelerate quantum simulations with machine learning (ML). This emerging interdisciplinary community encompasses chemists, material scientists, physicists, mathematicians and computer scientists, joining forces to contribute to the exciting hot topic of progressing machine learning and AI for molecules and materials. The book that has emerged from a series of workshops provides a snapshot of this rapidly developing field. It contains tutorial material explaining the relevant foundations needed in chemistry, physics as well as machine learning to give an easy starting point for interested readers. In addition, a number of research papers defining the current state-of-the-art are included. The book has five parts (Fundamentals, Incorporating Prior Knowledge, Deep Learning of Atomistic Representations, Atomistic Simulations and Discovery and Design), each prefaced by editorial commentary that puts the respective parts into a broader scientific context.
Book Synopsis Many-Body Quantum Theory in Condensed Matter Physics by : Henrik Bruus
Download or read book Many-Body Quantum Theory in Condensed Matter Physics written by Henrik Bruus and published by Oxford University Press. This book was released on 2004-09-02 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book is an introduction to quantum field theory applied to condensed matter physics. The topics cover modern applications in electron systems and electronic properties of mesoscopic systems and nanosystems. The textbook is developed for a graduate or advanced undergraduate course with exercises which aim at giving students the ability to confront real problems.
