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

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 608 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.

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:

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 716 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.

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.

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

Download or read book Computer Simulation Studies in Condensed Matter Physics III written by David P. Landau and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 220 pages. Available in PDF, EPUB and Kindle. Book excerpt: The contribution of computer simulation studies to our understanding of the prop erties of a wide range of condensed matter systems is now weIl established. The Center for Simulational Physics of the University of Georgia has been hosting a series of annual workshops with the intent of bringing together experienced prac titioners in the field, as weIl as relative newcomers, to provide a forum for the exchange of ideas and recent results. This year's workshop, the third in the series, was held February 12-16, 1990. These proceedings are arecord of the workshop and are published with the goal of timely dissemination of the papers to a wider audience. The proceedings are divided into four parts. The first contains invited pa pers dealing with simulational studies of classical systems and also includes an introduction to some new simulation techniques. Aseparate section is devoted to invited papers on quantum systems, including new results for strongly correlated electron and quantum spin models believed to be important for the description of high-Tc superconductors. The third part consists of a single invited paper, which presents a comprehensive treatment of issues associated with high perfor mance computing, including differences in architectures and a discussion of access strategies. The contributed papers constitute the final part.

Download or read book Computer simulations in condensed matter written by G. Jacucci and published by . This book was released on 1988 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book The Monte Carlo Method in Condensed Matter Physics written by Kurt Binder and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 406 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Monte Carlo method is now widely used and commonly accepted as an important and useful tool in solid state physics and related fields. It is broadly recognized that the technique of "computer simulation" is complementary to both analytical theory and experiment, and can significantly contribute to ad vancing the understanding of various scientific problems. Widespread applications of the Monte Carlo method to various fields of the statistical mechanics of condensed matter physics have already been reviewed in two previously published books, namely Monte Carlo Methods in Statistical Physics (Topics Curro Phys. , Vol. 7, 1st edn. 1979, 2ndedn. 1986) and Applications of the Monte Carlo Method in Statistical Physics (Topics Curro Phys. , Vol. 36, 1st edn. 1984, 2nd edn. 1987). Meanwhile the field has continued its rapid growth and expansion, and applications to new fields have appeared that were not treated at all in the above two books (e. g. studies of irreversible growth phenomena, cellular automata, interfaces, and quantum problems on lattices). Also, new methodic aspects have emerged, such as aspects of efficient use of vector com puters or parallel computers, more efficient analysis of simulated systems con figurations, and methods to reduce critical slowing down at i>hase transitions. Taken together with the extensive activity in certain traditional areas of research (simulation of classical and quantum fluids, of macromolecular materials, of spin glasses and quadrupolar glasses, etc.

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.

Download or read book Computer Simulation Studies in Condensed Matter Physics III written by David P. Landau and published by Springer. This book was released on 1991-05-16 with total page 232 pages. Available in PDF, EPUB and Kindle. Book excerpt: The contribution of computer simulation studies to our understanding of the prop erties of a wide range of condensed matter systems is now weIl established. The Center for Simulational Physics of the University of Georgia has been hosting a series of annual workshops with the intent of bringing together experienced prac titioners in the field, as weIl as relative newcomers, to provide a forum for the exchange of ideas and recent results. This year's workshop, the third in the series, was held February 12-16, 1990. These proceedings are arecord of the workshop and are published with the goal of timely dissemination of the papers to a wider audience. The proceedings are divided into four parts. The first contains invited pa pers dealing with simulational studies of classical systems and also includes an introduction to some new simulation techniques. Aseparate section is devoted to invited papers on quantum systems, including new results for strongly correlated electron and quantum spin models believed to be important for the description of high-Tc superconductors. The third part consists of a single invited paper, which presents a comprehensive treatment of issues associated with high perfor mance computing, including differences in architectures and a discussion of access strategies. The contributed papers constitute the final part.

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.

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.

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.

Download or read book Computer Simulation Studies in Condensed Matter Physics written by David P. Landau and published by Springer. This book was released on 1988-12-12 with total page 252 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.

Download or read book Computer Simulation Studies in Condensed Matter Physics IX written by David P. Landau and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 193 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer Simulation Studies in Condensed-Matter Physics IX covers recent developments in this field. This workshop was the ninth in this series and was held at the University of Georgia, March 4-9, 1996, and these proceedings form a record which is published with the goal of timely dissemination of the material to a wider audience. This volume is composed of three parts. The first section contains invited papers that deal with simulational studies of classical systems. The second section of the proceedings is devoted to invited papers on quantum systems, including new results for strongly correlated electron and quantum spin models. The final section comprises contributed presentations.

Download or read book Computer Simulations in Condensed Matter Systems written by and published by . This book was released on 2006 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: