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" Computer Simulation in Chemical Physics "
edited by M.P. Allen, D.J. Tildesley.
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BL
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774896
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b594891
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| Main Entry
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edited by M.P. Allen, D.J. Tildesley.
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| Title & Author
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Computer Simulation in Chemical Physics\ edited by M.P. Allen, D.J. Tildesley.
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| Publication Statement
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Dordrecht : Springer Netherlands : Imprint : Springer, 1993
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| Series Statement
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NATO ASI series., Series C,, Mathematical and physical sciences ;, 397.
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(532 pages)
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| ISBN
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9401047340
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: 9401116792
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: 9789401047340
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: 9789401116794
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| Contents
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1 The Monte Carlo Method --; 1.1 The Metropolis algorithm --; 1.2 Other ensembles --; 1.3 A non-symmetrical underlying matrix --; 1.4 Molecular systems --; 1.5 Polymers --; 1.6 Conclusions --; 2 The Molecular Dynamics Method --; 2.1 Introduction --; 2.2 Constraint dynamics --; 2.3 Long-range forces --; 2.4 Conclusions --; 3 Back to basics --; 3.1 Introduction --; 3.2 Average values, fluctuations and errors --; 3.3 Ensembles and distributions --; 3.4 Distribution functions --; 3.5 Finite-size scaling and phase transitions --; 3.6 Transport coefficients --; 3.7 Conclusions --; 4 Advanced Monte Carlo Techniques --; 4.1 Introduction --; 4.2 Other ensembles --; 4.3 Virtual moves --; 4.4 Beyond single-particle moves --; 4.5 Thermodynamic integration --; 4.6 The grand canonical miracle --; 5 Thermodynamic Constraints --; 5.1 Introduction --; 5.2 Andersen's demon --; 5.3 Time and ensemble averages --; 5.4 Nosé-Hoover thermostat --; 5.5 Molecular systems --; 5.6 Numerical considerations --; 6 Computer Simulations in the Gibbs Ensemble --; 6.1 Introduction --; 6.2 Theoretical aspects --; 6.3 Computational aspects --; 6.4 Finite-size effects --; 6.5 Analyzing the results --; 6.6 Applications --; 7 Effective Pair Potentials and Beyond --; 7.1 Introduction --; 7.2 Where potentials come from --; 7.3 Simple atomic and ionic systems --; 7.4 Molecular liquids and solids --; 7.5 Introducing electronic polarization --; 7.6 Bonded interactions --; 7.7 Conclusion --; 8 First-Principles Molecular Dynamics --; 8.1 Introduction --; 8.2 First-principles interatomic potential --; 8.3 Molecular dynamics based on density functional theory --; 8.4 Practical implementation of a DF-MD scheme --; 8.5 Selected applications of first-principles molecular dynamics --; 9 Computer Simulation Methods for Nonadiabatic Dynamics in Condensed Systems --; 9.1 Introduction --; 9.2 Formal background and basic principles --; 9.3 Surface-hopping trajectory methods --; 9.4 Self-consistent energy-conserving nonadiabatic dynamics --; 9.5 Test problems and applications --; 9.6 Conclusions --; 10 Long Length-Scale Aspects of Self Organization Phenomena --; 10.1 Introduction: an apologia --; 10.2 Universality and near universality --; 10.3 The nearest-neighbour Ising model as a computational model of simple fluids --; 10.4 Wheeler-Widom-type models as lattice fluids --; 10.5 Some tricks of the trade; Ising-like models --; 10.6 Analysis of Monte-Carlo data: finite-size scaling in Monte-Carlo simulations --; 10.7 Equilibrium simulation of Ising lattice model of microemulsion and the systematic construction of the phase diagram of microemulsion --; 10.8 Conclusions --; 11 Computer Simulation of Polymers --; 11.1 Introduction --; 11.2 Polymer simulations: general considerations --; 11.3 Algorithms for static properties --; 11.4 Simulations of polymer dynamics --; 11.5 Reptation --; 11.6 Extensions: glasses and networks --; 11.7 Further reading --; 11.8 Conclusions --; 12 Computer Simulations of Surfactants --; 12.1 Introduction --; 12.2 Surfactant monolayers --; 12.3 Micelles --; 12.4 Concluding remarks --; 13 Parallel Computing and Molecular Dynamics Simulations --; 13.1 Introduction --; 13.2 Computer architectures --; 13.3 Parallel programming concepts --; 13.4 Parallel molecular dynamics --; 13.5 Nucleation simulations --; 13.6 Conclusion --; 14 Scientific Visualization, A User View --; 14.1 Introduction --; 14.2 Discussion --; List of Participants --; List of Posters.
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| Abstract
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Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the five years that have elapsed since the field was last summarized there have been a number of remarkable advances which have significantly expanded the scope of the methods. Good examples are the Car--Parrinello method, which allows the study of materials with itinerant electrons; the Gibbs technique for the direct simulation of liquid--vapor phase equilibria; the transfer of scaling concepts from simulations of spin models to more complex systems; and the development of the configurational--biased Monte-Carlo methods for studying dense polymers. The field has also been stimulated by an enormous increase in available computing power and the provision of new software.<br/> All these exciting developments, an more, are discussed in an accessible way here, making the book indispensable reading for graduate students and research scientists in both academic and industrial settings.
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Chemistry, Physical and theoretical -- Computer simulation -- Congresses.
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Molecular dynamics -- Computer simulation -- Congresses.
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Monte Carlo method -- Congresses.
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| Added Entry
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D J Tildesley
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M P Allen
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| Parallel Title
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Proceedings of the NATO Advanced Study Institute on 'New Perspectives in Computer Simulation in Chemical Physics', Alghero, Sardinia, Italy, September 14-24, 1992
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