Linear Scaling Techniques In Computational Chemistry And Physics

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Linear-Scaling Techniques in Computational Chemistry and Physics

Robert Zaleśny,Manthos G. Papadopoulos,Paul G. Mezey,Jerzy Leszczynski
Linear Scaling Techniques in Computational Chemistry and Physics Book PDF

Author : Robert Zaleśny,Manthos G. Papadopoulos,Paul G. Mezey,Jerzy Leszczynski
Publisher : Springer Science & Business Media
Page : 522 pages
File Size : 55,7 Mb
Release : 2011-03-21
Category : Science
ISBN : 9789048128532

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Linear-Scaling Techniques in Computational Chemistry and Physics by Robert Zaleśny,Manthos G. Papadopoulos,Paul G. Mezey,Jerzy Leszczynski Pdf

"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.

Electronic Structure Calculations on Graphics Processing Units

Ross C. Walker,Andreas W. Goetz
Electronic Structure Calculations on Graphics Processing Units Book PDF

Author : Ross C. Walker,Andreas W. Goetz
Publisher : John Wiley & Sons
Page : 372 pages
File Size : 48,8 Mb
Release : 2016-04-18
Category : Science
ISBN : 9781118661789

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Electronic Structure Calculations on Graphics Processing Units by Ross C. Walker,Andreas W. Goetz Pdf

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.

Dimensional Scaling in Chemical Physics

D.R. Herschbach,John S. Avery,O. Goscinski
Dimensional Scaling in Chemical Physics Book PDF

Author : D.R. Herschbach,John S. Avery,O. Goscinski
Publisher : Springer Science & Business Media
Page : 507 pages
File Size : 49,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401118361

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Dimensional Scaling in Chemical Physics by D.R. Herschbach,John S. Avery,O. Goscinski Pdf

Dimensional scaling offers a new approach to quantum dynamical correlations. This is the first book dealing with dimensional scaling methods in the quantum theory of atoms and molecules. Appropriately, it is a multiauthor production, derived chiefly from papers presented at a workshop held in June 1991 at the Ørsted Institute in Copenhagen. Although focused on dimensional scaling, the volume includes contributions on other unorthodox methods for treating nonseparable dynamical problems and electronic correlation. In shaping the book, the editors serve three needs: an introductory tutorial for this still fledgling field; a guide to the literature; and an inventory of current research results and prospects. Part I treats basic aspects of dimensional scaling. Addressed to readers entirely unfamiliar with the subject, it provides both a qualitative overview, and a tour of elementary quantum mechanics. Part II surveys the research frontier. The eight chapters exemplify current techniques and outline results. Part III presents other methods, including nonseparable dynamics, and electron correlation in pseudomolecular excited states of atoms. Although procrustean conformity was not imposed, unifying and complementary themes are emphasized throughout the book.

Reviews in Computational Chemistry, Volume 26

Kenny B. Lipkowitz,Thomas R. Cundari,Donald B. Boyd
Reviews in Computational Chemistry Volume 26 Book PDF

Author : Kenny B. Lipkowitz,Thomas R. Cundari,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 570 pages
File Size : 45,5 Mb
Release : 2008-11-19
Category : Science
ISBN : 9780470399538

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Reviews in Computational Chemistry, Volume 26 by Kenny B. Lipkowitz,Thomas R. Cundari,Donald B. Boyd Pdf

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.

Advances in the Theory of Atomic and Molecular Systems

Piotr Piecuch,Jean Maruani,Gerardo Delgado-Barrio,Stephen Wilson
Advances in the Theory of Atomic and Molecular Systems Book PDF

Author : Piotr Piecuch,Jean Maruani,Gerardo Delgado-Barrio,Stephen Wilson
Publisher : Springer Science & Business Media
Page : 448 pages
File Size : 41,8 Mb
Release : 2009-09-30
Category : Science
ISBN : 9789048125968

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Advances in the Theory of Atomic and Molecular Systems by Piotr Piecuch,Jean Maruani,Gerardo Delgado-Barrio,Stephen Wilson Pdf

Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled: Conceptual and Computational Advances in Quantum Chemistry) focuses on electronic structure theory and its foundations. This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.

Multiscale Computational Methods in Chemistry and Physics

Achi Brandt,Jerzy Bernholc,Kurt Binder
Multiscale Computational Methods in Chemistry and Physics Book PDF

Author : Achi Brandt,Jerzy Bernholc,Kurt Binder
Publisher : Unknown
Page : 384 pages
File Size : 44,7 Mb
Release : 2001
Category : Chemistry
ISBN : STANFORD:36105110367567

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Multiscale Computational Methods in Chemistry and Physics by Achi Brandt,Jerzy Bernholc,Kurt Binder Pdf

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.

Molecular Electronic-Structure Theory

Trygve Helgaker,Poul Jorgensen,Jeppe Olsen
Molecular Electronic Structure Theory Book PDF

Author : Trygve Helgaker,Poul Jorgensen,Jeppe Olsen
Publisher : John Wiley & Sons
Page : 949 pages
File Size : 41,8 Mb
Release : 2014-08-11
Category : Science
ISBN : 9781119019558

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Molecular Electronic-Structure Theory by Trygve Helgaker,Poul Jorgensen,Jeppe Olsen Pdf

Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.

Recent Advances in Density Functional Methods

Delano P Chong
Recent Advances in Density Functional Methods Book PDF

Author : Delano P Chong
Publisher : World Scientific
Page : 340 pages
File Size : 43,5 Mb
Release : 1997-05-14
Category : Science
ISBN : 9789814497343

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Recent Advances in Density Functional Methods by Delano P Chong Pdf

Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT. This Part II expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part I in 1995), while others extend the applications to wider range of molecules and their environments. Together, this and other recent review volumes on DFT show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should hopefully stimulate frutiful developments in formal theory, better exchange-correlation functionals, and linear scaling methodology. Contents:On the Calculation of Energies and Optimised Geometries from Exchange-Correlation Potentials (D J Tozer & N C Handy)A Grid-Free Implementation of Density Functional Theory (J E Almlöf & Y C Zheng)Continuum Dielectric Models for the Solvent and Density Functional Theory: The State-of-the-Art (G D Luca et al.)On the Calculation of Multiplets (C A Daul et al.)Structural and Dynamical Features of Hydrogen Bonds from Conventional and Hybrid Density Functional Methods (C Adamo & V Barone)Chemistry by Density Functional Theory (C W Bauschlicher, Jr. et al.)The Self-Interaction Corrected Local Density Approximation Method (M A Whitehead)Index Readership: Researchers and graduate students in computational chemistry and computational physics. keywords:

Fragmentation: Toward Accurate Calculations on Complex Molecular Systems

Mark S. Gordon
Fragmentation Toward Accurate Calculations on Complex Molecular Systems Book PDF

Author : Mark S. Gordon
Publisher : John Wiley & Sons
Page : 376 pages
File Size : 48,6 Mb
Release : 2017-10-23
Category : Science
ISBN : 9781119129240

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Fragmentation: Toward Accurate Calculations on Complex Molecular Systems by Mark S. Gordon Pdf

Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: Fragmentation methods Embedding methods Explicitly correlated local electron correlation methods Fragment molecular orbital method Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.

Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology

Alexander V. Glushkov,Olga Yu. Khetselius,Jean Maruani,Erkki Brändas
Advances in Methods and Applications of Quantum Systems in Chemistry Physics and Biology Book PDF

Author : Alexander V. Glushkov,Olga Yu. Khetselius,Jean Maruani,Erkki Brändas
Publisher : Springer Nature
Page : 358 pages
File Size : 55,9 Mb
Release : 2021-06-29
Category : Science
ISBN : 9783030683146

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Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology by Alexander V. Glushkov,Olga Yu. Khetselius,Jean Maruani,Erkki Brändas Pdf

This book reviews the most significant advances in concepts, methods, and applications of quantum systems in a broad variety of problems in modern chemistry, physics, and biology. In particular, it discusses atomic, molecular, and solid structure, dynamics and spectroscopy, relativistic and correlation effects in quantum chemistry, topics of computational chemistry, physics and biology, as well as applications of theoretical chemistry and physics in advanced molecular and nano-materials and biochemical systems. The book contains peer-reviewed contributions written by leading experts in the fields and based on the presentations given at the Twenty-Fourth International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Odessa, Ukraine, in August 2019. This book is aimed at advanced graduate students, academics, and researchers, both in university and corporation laboratories, interested in state-of-the-art and novel trends in quantum chemistry, physics, biology, and their applications.

Annual Reports in Computational Chemistry

Ralph A. Wheeler
Annual Reports in Computational Chemistry Book PDF

Author : Ralph A. Wheeler
Publisher : Elsevier
Page : 237 pages
File Size : 44,6 Mb
Release : 2014-12-03
Category : Science
ISBN : 9780444633972

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Annual Reports in Computational Chemistry by Ralph A. Wheeler Pdf

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

Mathematical and Computational Modeling

Roderick Melnik
Mathematical and Computational Modeling Book PDF

Author : Roderick Melnik
Publisher : John Wiley & Sons
Page : 336 pages
File Size : 50,7 Mb
Release : 2015-04-30
Category : Mathematics
ISBN : 9781118854112

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Mathematical and Computational Modeling by Roderick Melnik Pdf

Illustrates the application of mathematical and computational modeling in a variety of disciplines With an emphasis on the interdisciplinary nature of mathematical and computational modeling, Mathematical and Computational Modeling: With Applications in the Natural and Social Sciences, Engineering, and the Arts features chapters written by well-known, international experts in these fields and presents readers with a host of state-of-the-art achievements in the development of mathematical modeling and computational experiment methodology. The book is a valuable guide to the methods, ideas, and tools of applied and computational mathematics as they apply to other disciplines such as the natural and social sciences, engineering, and technology. Mathematical and Computational Modeling: With Applications in the Natural and Social Sciences, Engineering, and the Arts also features: Rigorous mathematical procedures and applications as the driving force behind mathematical innovation and discovery Numerous examples from a wide range of disciplines to emphasize the multidisciplinary application and universality of applied mathematics and mathematical modeling Original results on both fundamental theoretical and applied developments in diverse areas of human knowledge Discussions that promote interdisciplinary interactions between mathematicians, scientists, and engineers Mathematical and Computational Modeling: With Applications in the Natural and Social Sciences, Engineering, and the Arts is an ideal resource for professionals in various areas of mathematical and statistical sciences, modeling and simulation, physics, computer science, engineering, biology and chemistry, industrial, and computational engineering. The book also serves as an excellent textbook for graduate courses in mathematical modeling, applied mathematics, numerical methods, operations research, and optimization.

Reviews in Computational Chemistry, Volume 23

Kenny B. Lipkowitz,Thomas R. Cundari,Donald B. Boyd
Reviews in Computational Chemistry Volume 23 Book PDF

Author : Kenny B. Lipkowitz,Thomas R. Cundari,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 518 pages
File Size : 49,5 Mb
Release : 2007-02-26
Category : Science
ISBN : 9780470116432

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Reviews in Computational Chemistry, Volume 23 by Kenny B. Lipkowitz,Thomas R. Cundari,Donald B. Boyd Pdf

THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. Volume 23 COVERS LINEAR SCALING METHODS FOR QUANTUM CHEMISTRY, VARIATIONAL TRANSITION STATE THEORY, COARSE GRAIN MODELING OF POLYMERS, SUPPORT VECTOR MACHINES, CONICAL INTERSECTIONS, ANALYSIS OF INFORMATION CONTENT USING SHANNON ENTROPY, AND HISTORICAL INSIGHTS INTO HOW COMPUTING EVOLVED IN THE PHARMACEUTICAL INDUSTRY. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." —JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." —JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

London Dispersion Forces in Molecules, Solids and Nano-structures

János Ángyán,John Dobson,Georg Jansen,Tim Gould
London Dispersion Forces in Molecules Solids and Nano structures Book PDF

Author : János Ángyán,John Dobson,Georg Jansen,Tim Gould
Publisher : Royal Society of Chemistry
Page : 380 pages
File Size : 45,9 Mb
Release : 2020-04-03
Category : Science
ISBN : 9781839160189

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London Dispersion Forces in Molecules, Solids and Nano-structures by János Ángyán,John Dobson,Georg Jansen,Tim Gould Pdf

London dispersion interactions are responsible for numerous phenomena in physics, chemistry and biology. Recent years have seen the development of new, physically well-founded models, and dispersion-corrected density functional theory (DFT) is now a hot topic of research. This book is an overview of current understanding of the physical origin and modelling of London dispersion forces manifested at an atomic level. It covers a wide range of system, from small intermolecular complexes, to organic molecules and crystalline solids, through to biological macromolecules and nanostructures. In presenting a broad overview of the of the physical foundations of dispersion forces, the book provides theoretical, physical and synthetic chemists, as well as solid-state physicists, with a systematic understanding of the origins and consequences of these ubiquitous interactions. The presentation is designed to be accessible to anyone with intermediate undergraduate mathematics, physics and chemistry.

Frontiers of Quantum Chemistry

Marek J. Wójcik,Hiroshi Nakatsuji,Bernard Kirtman,Yukihiro Ozaki
Frontiers of Quantum Chemistry Book PDF

Author : Marek J. Wójcik,Hiroshi Nakatsuji,Bernard Kirtman,Yukihiro Ozaki
Publisher : Springer
Page : 512 pages
File Size : 50,7 Mb
Release : 2017-11-06
Category : Science
ISBN : 9789811056512

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Frontiers of Quantum Chemistry by Marek J. Wójcik,Hiroshi Nakatsuji,Bernard Kirtman,Yukihiro Ozaki Pdf

The purpose of this book is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry. Quantum chemistry continues to grow with remarkable success particularly due to rapid progress in supercomputers. The usefulness of quantum chemistry is almost limitless. Its application covers not only physical chemistry but also organic and inorganic chemistry, physics, and life sciences. This book deals with all of these topics. Frontiers of Quantum Chemistry is closely related to the symposium of the same name held at Kwansei Gakuin University at Nishinomiya, Japan, in November 2015. The book's contributors, however, include not only invited speakers at the symposium but also many other distinguished scientists from wide areas of quantum chemistry around the world.