Computer Simulation of LiquidsA 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. |
From inside the book
Results 1-5 of 53
Page 2
Sorry, this page's content is restricted.
Sorry, this page's content is restricted.
Page 7
Sorry, this page's content is restricted.
Sorry, this page's content is restricted.
Page 12
Sorry, this page's content is restricted.
Sorry, this page's content is restricted.
Page 35
Sorry, this page's content is restricted.
Sorry, this page's content is restricted.
Page 38
Sorry, this page's content is restricted.
Sorry, this page's content is restricted.
Contents
INTRODUCTION | 1 |
STATISTICAL MECHANICS | 34 |
MOLECULAR DYNAMICS | 71 |
MONTE CARLO METHODS | 110 |
SOME TRICKS OF THE TRADE | 140 |
HOW TO ANALYSE THE RESULTS | 182 |
ADVANCED SIMULATION TECHNIQUES | 212 |
71 | 235 |
QUANTUM SIMULATIONS | 270 |
SOME APPLICATIONS | 286 |
APPENDIX A COMPUTERS AND COMPUTER | 320 |
90 | 325 |
APPENDIX B REDUCED UNITS | 327 |
FOURIER TRANSFORMS | 336 |
APPENDIX F PROGRAM AVAILABILITY | 343 |
APPENDIX G RANDOM NUMBERS | 345 |
NONEQUILIBRIUM MOLECULAR DYNAMICS | 240 |
BROWNIAN DYNAMICS | 257 |
85 | 268 |
352 | |
383 | |
Other editions - View all
Common terms and phrases
algorithm angular applied atoms autocorrelation function Brownian dynamics calculated canonical ensemble cell centre chain Chapter chem Ciccotti collision components computer simulation configuration constant constraint coordinates correlation functions cutoff defined density described displacement distribution function equations of motion equilibration estimate evaluation Evans example fluctuations fluid forces FORTRAN Fourier transform free energy Frenkel Gaussian Hamiltonian hard spheres Hoover integral interactions kinetic Langevin equation lattice Lennard-Jones Lennard-Jones potential linear liquid Markov chain matrix MD simulation method minimum image molecular dynamics molecules momentum Monte Carlo Monte Carlo method obtained parameters particle perturbation phase space Phys positions potential energy pressure properties quantities quantum r₁ random number reaction field rotation RXIJ sampling Section simulation box spherical statistical step stochastic structure surface tape technique temperature term thermodynamic trajectories transition transport coefficients trial move Trun values variables vector velocity Verlet virial zero Σ Σ