Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics PDF Download
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Author: Xin-zheng Li
Publisher: World Scientific
ISBN: 9813230460
Category : Science
Languages : en
Pages : 280
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Book Description
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.
Author: Xin-zheng Li
Publisher: World Scientific
ISBN: 9813230460
Category : Science
Languages : en
Pages : 280
Get Book Here
Book Description
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.
Author: Giovanni Battimelli
Publisher: Springer Nature
ISBN: 3030393992
Category : Science
Languages : en
Pages : 214
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Book Description
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.
Author: Martin Schoen
Publisher: Springer Science & Business Media
ISBN: 3540475907
Category : Science
Languages : en
Pages : 143
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Book Description
Molecularly small confined phases play an important role in many scientific and engineering disciplines. For instance, the confining membrane of a living cell is known to affect the structure and transport of cellular water, which mediates the cell's metabolism and other biochemical processes. Transport of hazardous waste through the soil is strongly influenced by the adsorption of bulk phase molecules on the confining mineral _surfaces. Finally, molecularly thin confined fluid films play a prominent part in lubrication. These examples illustrate the broad range of natural and commercial processes to which the present subject pertains. Much experimental effort has been devoted to molecularly small confined phases, revealing the intriguing nature of such systems. Several sections of this book are therefore devoted to descriptions of experimental techniques. To date even the most refined experiments do not yield direct information about structure and processes on the molecular scale. Computer simulations, on the other hand, do give such information and therefore complement real laboratory experiments. Several sections of this book discuss the link between experiments and the corre sponding simulations.
Author: Bruce J Berne
Publisher: World Scientific
ISBN: 9814496057
Category : Science
Languages : en
Pages : 881
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Book Description
The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.
Author: En-Ge Wang
Publisher:
ISBN: 9789813230453
Category : Condensed matter
Languages : en
Pages : 280
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Book Description
Author: National Research Council
Publisher: National Academies Press
ISBN: 0309063493
Category : Technology & Engineering
Languages : en
Pages : 325
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Book Description
This book identifies opportunities, priorities, and challenges for the field of condensed-matter and materials physics. It highlights exciting recent scientific and technological developments and their societal impact and identifies outstanding questions for future research. Topics range from the science of modern technology to new materials and structures, novel quantum phenomena, nonequilibrium physics, soft condensed matter, and new experimental and computational tools. The book also addresses structural challenges for the field, including nurturing its intellectual vitality, maintaining a healthy mixture of large and small research facilities, improving the field's integration with other disciplines, and developing new ways for scientists in academia, government laboratories, and industry to work together. It will be of interest to scientists, educators, students, and policymakers.
Author: National Academy of Engineering
Publisher: National Academies Press
ISBN: 0309487501
Category : Technology & Engineering
Languages : en
Pages : 125
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Book Description
This volume presents papers on the topics covered at the National Academy of Engineering's 2018 US Frontiers of Engineering Symposium. Every year the symposium brings together 100 outstanding young leaders in engineering to share their cutting-edge research and innovations in selected areas. The 2018 symposium was held September 5-7 and hosted by MIT Lincoln Laboratory in Lexington, Massachusetts. The intent of this book is to convey the excitement of this unique meeting and to highlight innovative developments in engineering research and technical work.
Author: Mauro Ferrario
Publisher: Springer
ISBN: 3540352848
Category : Science
Languages : en
Pages : 608
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Book Description
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.
Author: Mauro Ferrario
Publisher: Springer
ISBN: 3540352732
Category : Science
Languages : en
Pages : 716
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Book Description
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.
Author: David P. Landau
Publisher: Springer Science & Business Media
ISBN: 3540265651
Category : Science
Languages : en
Pages : 287
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Book Description
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.
