Computer Simulations Of Molecules And Condensed Matter From Electronic Structures To Molecular Dynamics

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Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics

Author : Wang Enge
Publisher : World Scientific
ISBN 13 : 9813230460
Total Pages : 280 pages
Book Rating : 4.8/5 (132 download)

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Book Synopsis Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics by : Wang Enge

Download or read book Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics written by Wang Enge and published by World Scientific. This book was released on 2018-01-17 with total page 280 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a relatively complete introduction to the methods used in computational condensed matter. A wide range of electronic structure theories are introduced, including traditional quantum chemistry methods, density functional theory, many-body perturbation theory, and more. Molecular dynamics simulations are also discussed, with extensions to enhanced sampling and free-energy calculation techniques including umbrella sampling, meta-dynamics, integrated tempering sampling, etc. As a further extension beyond the standard Born-Oppenheimer molecular dynamics, some simulation techniques for the description of quantum nuclear effects are also covered, based on Feynman's path-integral representation of quantum mechanics. The book aims to help beginning graduate students to set up a framework of the concepts they should know before tackling the physical/chemical problems they will face in their research. Contents: Introduction to Computer Simulations of Molecules and Condensed MatterQuantum Chemistry Methods and Density-Functional TheoryPseudopotentials, Full Potential, and Basis SetsMany-Body Green's Function Theory and the GW ApproximationMolecular DynamicsExtension of Molecular Dynamics, Enhanced Sampling and the Free-Energy CalculationsQuantum Nuclear EffectsAppendices: Useful Mathematical RelationsExpansion of a Non-Local FunctionThe Brillouin-Zone IntegrationThe Frequency IntegrationReferencesAcknowledgements Readership: Researchers in computational condensed matter physics. Keywords: Electronic Structures;First-Principle;Molecular Dynamics;Path-IntegralReview: Key Features: Elaboration on a framework of concepts based on the authors' research experiencesIllustrations of methods ranging from electronic structures to molecular dynamicsDetailed explanation of the path-integral method

Computer Simulations of Molecules and Condensed Matters

Author : En-Ge Wang
Publisher :
ISBN 13 : 9789813230453
Total Pages : 280 pages
Book Rating : 4.2/5 (34 download)

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Book Synopsis Computer Simulations of Molecules and Condensed Matters by : En-Ge Wang

Download or read book Computer Simulations of Molecules and Condensed Matters written by En-Ge Wang and published by . This book was released on 2017 with total page 280 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2

Author : Mauro Ferrario
Publisher : Springer
ISBN 13 : 3540352848
Total Pages : 592 pages
Book Rating : 4.5/5 (43 download)

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Book Synopsis Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2 by : Mauro Ferrario

Download or read book Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2 written by Mauro Ferrario and published by Springer. This book was released on 2007-04-16 with total page 592 pages. Available in PDF, EPUB and Kindle. Book excerpt: This extensive and comprehensive collection of lectures by world-leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 2 offers surveys on numerical experiments carried out for a great number of systems, ranging from materials sciences to chemical biology, including supercooled liquids, spin glasses, colloids, polymers, liquid crystals, biological membranes and folding proteins.

Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 1

Author : Mauro Ferrario
Publisher : Springer
ISBN 13 : 3540352732
Total Pages : 712 pages
Book Rating : 4.5/5 (43 download)

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Book Synopsis Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 1 by : Mauro Ferrario

Download or read book Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 1 written by Mauro Ferrario and published by Springer. This book was released on 2007-03-09 with total page 712 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive collection of lectures by leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 1 is an in-depth introduction to a vast spectrum of computational techniques for statistical mechanical systems of condensed matter. Volume 2 is a collection of state-of-the-art surveys on numerical experiments carried out for a great number of systems.

Computer Simulation Studies in Condensed Matter Physics

Author : David P. Landau
Publisher : Springer Science & Business Media
ISBN 13 : 3642934005
Total Pages : 244 pages
Book Rating : 4.6/5 (429 download)

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Book Synopsis Computer Simulation Studies in Condensed Matter Physics by : David P. Landau

Download or read book Computer Simulation Studies in Condensed Matter Physics written by David P. Landau and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 244 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation studies in condensed matter physics form a rapidly developing field making sigificant contributions to important physical problems. The papers in this volume present new physical results and report new simulation techniques and new ways of interpreting simulational data, which cover simulation of both classical and quantum systems. Topics treated include - Multigrid and nonlocal updating methods in Monte Carlo simulations - Simulations of magnetic excitations and phase transitions - Simulations of aggregate formation - Molecular dynamics and Monte Carlo studies of polymers, polymer mixtures, and fluid flow - Quantum path integral and molecular dynamics studies of clusters and adsorbed layers on surfaces - New methods for simulating interacting boson and fermion systems - Simulational studies of electronic structure.

Computer Meets Theoretical Physics

Author : Giovanni Battimelli
Publisher : Springer Nature
ISBN 13 : 3030393992
Total Pages : 214 pages
Book Rating : 4.0/5 (33 download)

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Book Synopsis Computer Meets Theoretical Physics by : Giovanni Battimelli

Download or read book Computer Meets Theoretical Physics written by Giovanni Battimelli and published by Springer Nature. This book was released on 2020-06-17 with total page 214 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a vivid account of the early history of molecular simulation, a new frontier for our understanding of matter that was opened when the demands of theoretical physicists were met by the availability of the modern computers. Since their inception, electronic computers have enormously increased their performance, thus making possible the unprecedented technological revolution that characterizes our present times. This obvious technological advancement has brought with it a silent scientific revolution in the practice of theoretical physics. In particular, in the physics of matter it has opened up a direct route from the microscopic physical laws to observable phenomena. One can now study the time evolution of systems composed of millions of molecules, and simulate the behaviour of macroscopic materials and actually predict their properties. Molecular simulation has provided a new theoretical and conceptual tool that physicists could only dream of when the foundations of statistical mechanics were laid. Molecular simulation has undergone impressive development, both in the size of the scientific community involved and in the range and scope of its applications. It has become the ubiquitous workhorse for investigating the nature of complex condensed matter systems in physics, chemistry, materials and the life sciences. Yet these developments remain largely unknown outside the inner circles of practitioners, and they have so far never been described for a wider public. The main objective of this book is therefore to offer a reasonably comprehensive reconstruction of the early history of molecular simulation addressed to an audience of both scientists and interested non-scientists, describing the scientific and personal trajectories of the main protagonists and discussing the deep conceptual innovations that their work produced.

Computer Simulation of Liquids

Author : Michael P. Allen
Publisher : Oxford University Press
ISBN 13 : 0192524704
Total Pages : 640 pages
Book Rating : 4.1/5 (925 download)

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Book Synopsis Computer Simulation of Liquids by : Michael P. Allen

Download or read book Computer Simulation of Liquids written by Michael P. Allen and published by Oxford University Press. This book was released on 2017-08-15 with total page 640 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chemistry and physics of condensed matter, complementing and reinforcing both experiment and theory. Simulations provide detailed information about structure and dynamics, essential to understand the many fluid systems that play a key role in our daily lives: polymers, gels, colloidal suspensions, liquid crystals, biological membranes, and glasses. The second edition of this pioneering book aims to explain how simulation programs work, how to use them, and how to interpret the results, with examples of the latest research in this rapidly evolving field. Accompanying programs in Fortran and Python provide practical, hands-on, illustrations of the ideas in the text.

Computer Simulation Studies in Condensed Matter Physics II

Author : David P. Landau
Publisher : Springer Science & Business Media
ISBN 13 : 3642752349
Total Pages : 195 pages
Book Rating : 4.6/5 (427 download)

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Book Synopsis Computer Simulation Studies in Condensed Matter Physics II by : David P. Landau

Download or read book Computer Simulation Studies in Condensed Matter Physics II written by David P. Landau and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 195 pages. Available in PDF, EPUB and Kindle. Book excerpt: A broad overview of recent developments in computer simulation studies of condensed matter systems is provided in this book. Both classical and quantum systems are discussed. The contributions present new physical results and describe new simulation techniques and novel ways of interpreting simulational data. Topics covered include: - parallelization and vectorization - cellular automata, fractals and aggregation - damage spreading - molecular dynamics of proteins and rotating molecules in solids - quantum Monte Carlo studies of strongly correlated electron systems

Computer Simulations in Condensed Matter: From Materials to Chemical Biology

Author : Mauro Ferrario
Publisher : Springer
ISBN 13 : 9783540352709
Total Pages : 712 pages
Book Rating : 4.3/5 (527 download)

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Book Synopsis Computer Simulations in Condensed Matter: From Materials to Chemical Biology by : Mauro Ferrario

Download or read book Computer Simulations in Condensed Matter: From Materials to Chemical Biology written by Mauro Ferrario and published by Springer. This book was released on 2006-11-13 with total page 712 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive collection of lectures by leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 1 is an in-depth introduction to a vast spectrum of computational techniques for statistical mechanical systems of condensed matter. Volume 2 is a collection of state-of-the-art surveys on numerical experiments carried out for a great number of systems.

Computer Simulation of Liquids

Author : M. P. Allen
Publisher : Oxford University Press
ISBN 13 : 9780198556459
Total Pages : 412 pages
Book Rating : 4.5/5 (564 download)

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Book Synopsis Computer Simulation of Liquids by : M. P. Allen

Download or read book Computer Simulation of Liquids written by M. P. Allen and published by Oxford University Press. This book was released on 1989 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.

Computer Simulation Studies in Condensed-Matter Physics XIX

Author : David P. Landau
Publisher : Springer Science & Business Media
ISBN 13 : 3540856250
Total Pages : 158 pages
Book Rating : 4.5/5 (48 download)

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Book Synopsis Computer Simulation Studies in Condensed-Matter Physics XIX by : David P. Landau

Download or read book Computer Simulation Studies in Condensed-Matter Physics XIX written by David P. Landau and published by Springer Science & Business Media. This book was released on 2008-11-30 with total page 158 pages. Available in PDF, EPUB and Kindle. Book excerpt: This status report features the most recent developments in the field, spanning a wide range of topical areas in the computer simulation of condensed matter/materials physics. Both established and new topics are included, ranging from the statistical mechanics of classical magnetic spin models to electronic structure calculations, quantum simulations, and simulations of soft condensed matter.

Computer Simulation Studies in Condensed-Matter Physics XII

Author : D. P. Landau
Publisher : Springer Science & Business Media
ISBN 13 : 3642596894
Total Pages : 238 pages
Book Rating : 4.6/5 (425 download)

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Book Synopsis Computer Simulation Studies in Condensed-Matter Physics XII by : D. P. Landau

Download or read book Computer Simulation Studies in Condensed-Matter Physics XII written by D. P. Landau and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: More than a decade ago, because of the phenomenal growth in the power of computer simulations, The University of Georgia formed the first institutional unit devoted to the use of simulations in research and teaching: The Center for Simulational Physics. As the simulations community expanded further, we sensed a need for a meeting place for both experienced simulators and neophytes to discuss new techniques and recent results in an environment which promoted extended discussion. As a consequence, the Center for Sim ulational Physics established an annual workshop on Recent Developments in Computer Simulation Studies in Condensed Matter Physics. This year's workshop was the twelfth in this series. It was held at The University of Geor gia, March 8-12, 1999 as an unofficial satellite conference to the Centennial Meeting of the American Physical Society in Atlanta, GA. The continued interest shown by the scientific community demonstrates quite clearly the useful purpose which the series has served. These proceedings provide a "sta tus report" on a number of important topics. This volume is published with the goal of timely dissemination of the material to a wider audience. We wish to offer special thanks to IBM Corporation for their generous support of this year's workshop. This volume contains both invited papers and contributed presentations on problems in both classical and quantum condensed matter physics. We hope that each reader will benefit from specialized results as well as profit from exposure to new algorithms, methods of analysis, and conceptual devel opments.

Atomistic Simulations of Glasses

Author : Jincheng Du
Publisher : John Wiley & Sons
ISBN 13 : 1118940245
Total Pages : 564 pages
Book Rating : 4.1/5 (189 download)

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Book Synopsis Atomistic Simulations of Glasses by : Jincheng Du

Download or read book Atomistic Simulations of Glasses written by Jincheng Du and published by John Wiley & Sons. This book was released on 2022-03-29 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: A complete reference to computer simulations of inorganic glass materials In Atomistic Simulations of Glasses: Fundamentals and Applications, a team of distinguished researchers and active practitioners delivers a comprehensive review of the fundamentals and practical applications of atomistic simulations of inorganic glasses. The book offers concise discussions of classical, first principles, Monte Carlo, and other simulation methods, together with structural analysis techniques and property calculation methods for the models of glass generated from these atomistic simulations, before moving on to practical examples of the application of atomistic simulations in the research of several glass systems. The authors describe simulations of silica, silicate, aluminosilicate, borosilicate, phosphate, halide and oxyhalide glasses with up-to-date information and explore the challenges faced by researchers when dealing with these systems. Both classical and ab initio methods are examined and comparison with experimental structural and property data provided. Simulations of glass surfaces and surface-water reactions are also covered. Atomistic Simulations of Glasses includes multiple case studies and addresses a variety of applications of simulation, from elucidating the structure and properties of glasses for optical, electronic, architecture applications to high technology fields such as flat panel displays, nuclear waste disposal, and biomedicine. The book also includes: A thorough introduction to the fundamentals of atomistic simulations, including classical, ab initio, Reverse Monte Carlo simulation and topological constraint theory methods Important ingredients for simulations such as interatomic potential development, structural analysis methods, and property calculations are covered Comprehensive explorations of the applications of atomistic simulations in glass research, including the history of atomistic simulations of glasses Practical discussions of rare earth and transition metal-containing glasses, as well as halide and oxyhalide glasses In-depth examinations of glass surfaces and silicate glass-water interactions Perfect for glass, ceramic, and materials scientists and engineers, as well as physical, inorganic, and computational chemists, Atomistic Simulations of Glasses: Fundamentals and Applications is also an ideal resource for condensed matter and solid-state physicists, mechanical and civil engineers, and those working with bioactive glasses. Graduate students, postdocs, senior undergraduate students, and others who intend to enter the field of simulations of glasses would also find the book highly valuable.

Ab Initio Molecular Dynamics

Author : Dominik Marx
Publisher : Cambridge University Press
ISBN 13 : 9781139477192
Total Pages : pages
Book Rating : 4.4/5 (771 download)

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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 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.

Computational Nanoscience

Author : Kálmán Varga
Publisher : Cambridge University Press
ISBN 13 : 9781107001701
Total Pages : 444 pages
Book Rating : 4.0/5 (17 download)

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Book Synopsis Computational Nanoscience by : Kálmán Varga

Download or read book Computational Nanoscience written by Kálmán Varga and published by Cambridge University Press. This book was released on 2011-04-14 with total page 444 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation is an indispensable research tool in modeling, understanding and predicting nanoscale phenomena. However, the advanced computer codes used by researchers are too complicated for graduate students wanting to understand computer simulations of physical systems. This book gives students the tools to develop their own codes. Describing advanced algorithms, the book is ideal for students in computational physics, quantum mechanics, atomic and molecular physics, and condensed matter theory. It contains a wide variety of practical examples of varying complexity to help readers at all levels of experience. An algorithm library in Fortran 90, available online at www.cambridge.org/9781107001701, implements the advanced computational approaches described in the text to solve physical problems.

Computer Simulation Studies in Condensed-Matter Physics VIII

Author : David P. Landau
Publisher : Springer
ISBN 13 : 9783540603467
Total Pages : 200 pages
Book Rating : 4.6/5 (34 download)

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Book Synopsis Computer Simulation Studies in Condensed-Matter Physics VIII by : David P. Landau

Download or read book Computer Simulation Studies in Condensed-Matter Physics VIII written by David P. Landau and published by Springer. This book was released on 1995-11-17 with total page 200 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer Simulation Studies in Condensed-Matter Physics VIII covers recent developments in this field presented at the 1995 workshop, such as new algorithms, methods of analysis, and conceptual developments. This volume is composed of three parts. The first part contains invited papers that deal with simulational studies of classical systems. The second part is devoted to invited papers on quantum systems, including new results for strongly correlated electron and quantum spin models. The final part comprises contributed presentations.

Molecular Kinetics in Condensed Phases

Author : Ron Elber
Publisher : John Wiley & Sons
ISBN 13 : 1119176778
Total Pages : 289 pages
Book Rating : 4.1/5 (191 download)

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Book Synopsis Molecular Kinetics in Condensed Phases by : Ron Elber

Download or read book Molecular Kinetics in Condensed Phases written by Ron Elber and published by John Wiley & Sons. This book was released on 2020-02-10 with total page 289 pages. Available in PDF, EPUB and Kindle. Book excerpt: A guide to the theoretical and computational toolkits for the modern study of molecular kinetics in condensed phases Molecular Kinetics in Condensed Phases: Theory, Simulation and Analysis puts the focus on the theory, algorithms, simulations methods and analysis of molecular kinetics in condensed phases. The authors – noted experts on the topic – offer a detailed and thorough description of modern theories and simulation methods to model molecular events. They highlight the rigorous stochastic modelling of molecular processes and the use of mathematical models to reproduce experimental observations, such as rate coefficients, mean first passage times and transition path times. The book’s exploration of simulations examines atomically detailed modelling of molecules in action and the connections of these simulations to theory and experiment. The authors also explore the applications that range from simple intuitive examples of one- and two-dimensional systems to complex solvated macromolecules. This important book: Offers an introduction to the topic that combines theory, simulation and analysis Presents a guide written by authors that are well-known and highly regarded leaders in their fields Contains detailed examples and explanation of how to conduct computer simulations of kinetics. A detailed study of a two-dimensional system and of a solvated peptide are discussed. Discusses modern developments in the field and explains their connection to the more traditional concepts in chemical dynamics Written for students and academic researchers in the fields of chemical kinetics, chemistry, computational statistical mechanics, biophysics and computational biology, Molecular Kinetics in Condensed Phases is the authoritative guide to the theoretical and computational toolkits for the study of molecular kinetics in condensed phases.