Computer Simulation of Liquids

Front Cover
Clarendon Press, 1987 - Computers - 385 pages
A first in its field, this book is both an introduction to computer simulation of liquids for upper level undergraduates and a how-to guide for specialists. The authors discuss the latest simulation techniques of molecular dynamics and the Monte Carlo methods as well as how to avoid common programming pitfalls. Theoretical concepts and practical programming advice are amply reinforced with examples of computer simulation in action and samples of Fortran code. The authors have also included a wide selection of programs and routines on microfiche to aid chemists, physicists, chemical engineers, and computer scientists, as well as graduate and advanced students in chemistry.

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Contents

STATISTICAL MECHANICS
33
Y NAMICS
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 PROGRAMS ON MICROFICHE
343
APPENDIX G RANDOM NUMBERS
345
REFERENCES
352
INDEX
383
Copyright

SOME APPLICATIONS
286

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