Computer Simulation of Liquids
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 and dynamics 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 cover advanced 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.
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.
B second virial coefficient 1 4
n possible outcome or state label 4
mm Wigner rotation matrix 2
O octopole moment 1 3
P total linear momentum 2
ADVANCED SIMULATION TECHNIQUES
NONEQUILIBRIUM MOLECULAR DYNAMICS
P projection operator 9
APPENDIX A COMPUTERS AND COMPUTER
APPENDIX B REDUCED UNITS
MONTE CARLO METHODS
g constraint force 3
molecular moment of inertia 2
SOME TRICKS OF THE TRADE
0 instantaneous pressure 24
HOW TO ANALYSE THE RESULTS
? instantaneous pressure tensor 2