| Description |
1 online resource |
| Series |
The frontiers collection |
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Frontiers collection.
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| 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 |
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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 |
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6.5 Gibbs' Ensemble and the "Blue Moon" -- 7 Quantum Systems and Critical Phenomena -- 7.1 Mal Kalos, David Ceperley, and Quantum Simulation -- 7.2 Applying Feynman's Path Integrals to Simulation: Superfluid Helium -- 7.3 Kurt Binder: Scaling Laws and Universality -- 7.4 Criticality Everywhere: From Ferromagnetism to Polymers -- 8 A First Finishing Line and Some Provisional Conclusions -- 8.1 The First School of Molecular Dynamics: Varenna 1985 -- 8.2 Last Opposition -- 8.3 A Scientific Revolution? -- Bibliography -- Index |
| 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 |
| Bibliography |
Includes bibliographical references and index |
| Subject |
Physics -- Computer simulation
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History of science.
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Quantum & theoretical chemistry.
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Popular science.
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Computer modelling & simulation.
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Social research & statistics.
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Mathematical physics.
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Science -- Physics.
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Science -- Chemistry -- Physical & Theoretical.
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Computers -- Computer Simulation.
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Science -- System Theory.
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Science -- Mathematical Physics.
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Physics -- Computer simulation
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| Genre/Form |
Electronic books
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| Form |
Electronic book
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| Author |
Ciccotti, Giovanni.
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Greco, Pietro, 1955-
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| ISBN |
9783030393991 |
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3030393992 |
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