Computer Simulations Of Molecules And Condensed Matters
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Computer Simulations Of Molecules And Condensed Matter From Electronic Structures To Molecular Dynamics
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Author : Xin-zheng Li
language : en
Publisher: World Scientific
Release Date : 2018-01-18
Computer Simulations Of Molecules And Condensed Matter From Electronic Structures To Molecular Dynamics written by Xin-zheng Li and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-01-18 with Science categories.
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.
Computer Simulations Of Molecules And Condensed Matters
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Author : En-Ge Wang
language : en
Publisher:
Release Date : 2017
Computer Simulations Of Molecules And Condensed Matters written by En-Ge Wang and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017 with Condensed matter categories.
Computer Simulation Studies In Condensed Matter Physics V
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Author : David P. Landau
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Computer Simulation Studies In Condensed Matter Physics V written by David P. Landau and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
As the role of computer simulations began to increase in importance, we sensed a need for a "meeting place" for both experienced simulators and neophytes to discuss new techniques and results in an evironment which promotes extended discussion. As a consequence of these concerns, The Center for Simulational Physics established an annual workshop on Recent Developments in Computer Simulation Studies in Condensed-Matter Physics. This year's workshop was the fifth in this series and the interest which the scientific community has shown demonstrates quite clearly the useful purpose which the series has served. The workshop was held at the University of Georgia, February 17-21, 1992, and these proceedings form a record of the workshop which is published with the goal of timely dissemination of the papers to a wider audience. The proceedings are divided into four parts. The first part contains invited papers which deal with simulational studies of classical systems and includes an introduction to some new simulation techniques and special purpose computers as well. A separate section of the proceedings is devoted to invited papers on quantum systems including new results for strongly correlated electron and quan tum spin models. The third section is comprised of a single, invited description of a newly developed software shell designed for running parallel programs. The contributed presentations comprise the final chapter.
Computer Simulations In Condensed Matter From Materials To Chemical Biology Volume 2
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Author : Mauro Ferrario
language : en
Publisher: Springer
Release Date : 2007-04-16
Computer Simulations In Condensed Matter From Materials To Chemical Biology Volume 2 written by Mauro Ferrario and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-04-16 with Science categories.
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 Simulation Studies In Condensed Matter Physics Xvi
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Author : David P. Landau
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Computer Simulation Studies In Condensed Matter Physics Xvi written by David P. Landau and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Because of the tremendous increase in the power and utility of computer simulations, in 1986 The University of Georgia created the Center for Simu lational Physics as a unit devoted to the use of simulations in research and teaching. As the international "simulations community" expanded further, we sensed a need for a meeting place for both experienced simulators and beginners to present and discuss new techniques and recent results in an envi ronment which promoted a lively exchange of information. As a consequence, the Center for Simulational Physics established an annual workshop on Re cent Developments in Computer Simulation Studies in Condensed Matter Physics. This year's workshop was the 16th in this series, and the continued interest shown by the simulations community demonstrates quite clearly the useful purpose that these meetings have served. The latest workshop was held at The University of Georgia, February 24-28, 2003, and these proceedings provide a "status report" on a number of important topics. This volume is published with the goal of timely dissemination of the material to a broader audience. We wish to offer a special thanks to IBM Corporation and to the National Science Foundation for partial 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. It is our hope that each reader will benefit from specialized results as well as profit from exposure to new algorithms, methods of analysis, and conceptual developments.
Computer Simulations In Condensed Matter From Materials To Chemical Biology Volume 1
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Author : Mauro Ferrario
language : en
Publisher: Springer
Release Date : 2007-03-09
Computer Simulations In Condensed Matter From Materials To Chemical Biology Volume 1 written by Mauro Ferrario and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-03-09 with Science categories.
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 Xvii
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Author : David P. Landau
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-09-05
Computer Simulation Studies In Condensed Matter Physics Xvii written by David P. Landau and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-09-05 with Science categories.
Over ?fteen years ago, because of the tremendous increase in the power and utility of computer simulations, The University of Georgia formed the ?rst institutional unit devoted to the use of simulations in research and teaching: The Center for Simulational Physics. As the international simulations c- munityexpandedfurther,wesensedaneedforameetingplaceforbothex- riencedsimulatorsandneophytestodiscussnewtechniquesandrecentresults in an environment which promoted lively discussion. As a consequence, the Center for Simulational Physics established an annual workshop on Recent DevelopmentsinComputerSimulationStudiesinCondensedMatterPhysics. This year’s workshop was the seventeenth in this series, and the continued interest shown by the scienti?c community demonstrates quite clearly the useful purpose that these meetings have served. The latest workshop was held at The University of Georgia, February 16–20, 2004, and these proce- ings provide a “status 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 o?er a special thanks to IBM and to SGI for partial 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 bene?t from specialized results as well as pro?t from exposure to new algorithms, methods of analysis, and conceptual dev- opments.
Computer Simulation Studies In Condensed Matter Physics
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Author : David P. Landau
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Computer Simulation Studies In Condensed Matter Physics written by David P. Landau and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
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 Simulation Of Liquids
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Author : Michael P. Allen
language : en
Publisher: Oxford University Press
Release Date : 2017-08-15
Computer Simulation Of Liquids written by Michael P. Allen and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-08-15 with Science categories.
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.
Modern Methods For Multidimensional Dynamics Computations In Chemistry
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Author : Donald Leo Thompson
language : en
Publisher: World Scientific
Release Date : 1998
Modern Methods For Multidimensional Dynamics Computations In Chemistry written by Donald Leo Thompson and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with Science categories.
This volume describes many of the key practical theoretical techniques that have been developed to treat chemical dynamics problems in many-atom systems. It contains thorough treatments of fundamental theory and prescriptions for performing computations. The selection of methods, ranging from gas phase bimolecular reactions to complex processes in condensed phases, reflects the breadth of the field.The book is an excellent reference for proven and accepted methods as well as for theoretical approaches that are still being developed. It is appropriate for graduate students and other ?novices? who wish to begin working in chemical dynamics as well as active researchers who wish to acquire a wider knowledge of the field.