Computer Simulation of Liquids

Front Cover
Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. They can be used to evaluate approximate theories of liquids, and to provide detailed information on the structure anddynamics of model liquids at the molecular level. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.The first four chapters describe these methods in detail, and provide the essential background in intermolecular forces and statistical mechanics. Chapters 5 and 6 emphasize the practical aspects of writing efficient programs and analysing the simulation results. The remaining chapters coveradvanced techniques, non-equilibrium methods, Brownian dynamics, quantum simulations, and some important applications. FORTRAN code is presented in the text.
 

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periodic boundary conditions and the code are explained in this book.

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Classic book about computer simulation! MC and MD are all here in details. Best computer simulation book ever, although mainly dealing with classical methods and in Fortran.

Contents

STATISTICAL MECHANICS
33
MOLECULAR DYNAMICS
71
MONTE CARLO METHODS
110
SOME TRICKS OF THE TRADE
140
HOW TO ANALYSE THE RESULTS
182
ADVANCED SIMULATION TECHNIQUES
212
NONEQUILIBRIUM MOLECULAR DYNAMICS
240
QUANTUM SIMULATIONS
270
APPENDIX A COMPUTERS AND COMPUTER
320
APPENDIX B REDUCED UNITS
327
FOURIER TRANSFORMS
336
APPENDIX F PROGRAM AVAILABILITY
343
APPENDIX G RANDOM NUMBERS
345
REFERENCES
352
INDEX
383
Copyright

SOME APPLICATIONS
286

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About the author (1989)

M. P. Allen is at University of Bristol. D. J. Tildesley is at University of Southampton.

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