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Linear-Scaling Techniques in Computational Chemistry and Physics

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Release : 2011-03-21
Genre : Science
Kind : eBook
Book Rating : 536/5 ( reviews)

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Book Synopsis Linear-Scaling Techniques in Computational Chemistry and Physics by : Robert Zaleśny

Download or read book Linear-Scaling Techniques in Computational Chemistry and Physics written by Robert Zaleśny. This book was released on 2011-03-21. Available in PDF, EPUB and Kindle. Book excerpt: "Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory. The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field. The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics. Great emphasis is put on the theoretical aspects of linear-scaling methods. This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research.

Reviews in Computational Chemistry, Volume 26

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Release : 2008-11-19
Genre : Science
Kind : eBook
Book Rating : 538/5 ( reviews)

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Book Synopsis Reviews in Computational Chemistry, Volume 26 by : Kenny B. Lipkowitz

Download or read book Reviews in Computational Chemistry, Volume 26 written by Kenny B. Lipkowitz. This book was released on 2008-11-19. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry, biotechnology, materials science, and chemical physics. This series is essential in keeping those individuals involved in these fields abreast of recent developments in computational chemistry.

Electronic Structure Calculations on Graphics Processing Units

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Release : 2016-04-18
Genre : Science
Kind : eBook
Book Rating : 788/5 ( reviews)

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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. This book was released on 2016-04-18. 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.

Multiscale Computational Methods in Chemistry and Physics

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Release : 2001
Genre : Chemistry
Kind : eBook
Book Rating : /5 ( reviews)

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Book Synopsis Multiscale Computational Methods in Chemistry and Physics by : Achi Brandt

Download or read book Multiscale Computational Methods in Chemistry and Physics written by Achi Brandt. This book was released on 2001. Available in PDF, EPUB and Kindle. Book excerpt: This book brings together interdisciplinary contributions ranging from applied mathematics, theoretical physics, quantum chemistry and molecular biology, all addressing various facets of the problem to connect the many different scales that one has to deal with in the computer simulation of many systems of interest in chemistry (e.g. polymeric materials, biological molecules, clusters, surface and interface structure). Particular emphasis is on the "multigrid technique" and its applications, ranging from electronic structure calculations to the statistical mechanics of polymers.

Annual Reports in Computational Chemistry

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Release : 2014-12-03
Genre : Science
Kind : eBook
Book Rating : 979/5 ( reviews)

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Book Synopsis Annual Reports in Computational Chemistry by : Ralph A. Wheeler

Download or read book Annual Reports in Computational Chemistry written by Ralph A. Wheeler. This book was released on 2014-12-03. Available in PDF, EPUB and Kindle. Book excerpt: Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. - Quantum chemistry - Molecular mechanics - Force fields - Chemical education and applications in academic and industrial settings

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