Computer meets theoretical physics: the new frontier of molecular simulation
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…
Read More ↓Title Statements
- Full title :Computer meets theoretical physics : the new frontier of molecular simulation / Giovanni Battimelli, Giovanni Ciccotti, Pietro Greco.
Summary
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.
Read More ↓Edition Statements
- Publication Date:2020.
Publication Statements
- Publisher(s):Springer
- Place of Publication:Cham
- Language:eng
- Publication Date:2020.
The Physical Object
- Description:1 online resource
Edition Identifiers
- ISBN:9783030393991, 3030393992
- DOI:10.1007/978-3-030-39399-1.
- oclc:on1159168972
- LC Classification:QC52
- Dewey Decimal:530.0285
Table of Contents
Intro -- Preface -- Acknowledgements -- Contents -- 1 A New Science -- 1.1 The Goal of Theoretical Physics -- 1.2 The Development of Theoretical Physics and Computing -- 2 The Origins of Simulation -- 2.1 Berni Alder in Pasadena -- 2.2 Meet the Computer -- 2.3 Early Monte Carlo Simulations -- 2.4 The Birth of Molecular Dynamics -- 3 The Growth of Molecular Dynamics -- 3.1 The Diffusion of Molecular Dynamics -- 3.2 New Computers, New Perspectives -- 3.3 Aneesur Rahman and Molecular Dynamics for Real Systems -- 3.4 Alder's Discovery and Rahman's Water -- 4 Molecular Simulation Arrives in Europe
4.1 France: Loup Verlet -- 4.2 Britain: Konrad Singer and Ian McDonald -- 4.3 Austria and Germany: Kurt Binder -- 5 CECAM and the Development of Molecular Simulation -- 5.1 Carl Moser and the Birth of CECAM -- 5.2 Molecular Simulation Between Europe and America -- 5.3 Towards Biology: The Simulation of Proteins -- 6 Simulation Comes of Age -- 6.1 Effective Sampling: Charles Bennett and John Valleau -- 6.2 Molecular Dynamics for Generalized Ensembles -- 6.3 Liquid Crystals, Entropy, and Disorder: Daan Frenkel -- 6.4 Ab Initio Molecular Dynamics: Roberto Car and Michele Parrinello
6.5 Gibbs' …
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