2nd Edition. — Oxford, United Kingdom, Oxford University Press, 2017. — 641 p. — ISBN 0198803192.This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chemistry and physics of condensed matter, complementing and reinforcing both experiment and theory. Simulations provide detailed information about structure and dynamics, essential to understand the many fluid systems that play a key role in our daily lives: polymers, gels, colloidal suspensions, liquid crystals, biological membranes, and glasses. The second edition of this pioneering book aims to explain how simulation programs work, how to use them, and how to interpret the results, with examples of the latest research in this rapidly evolving field. Accompanying programs in Fortran and Python provide practical, hands-on, illustrations of the ideas in the text. Contents Introduction Statistical mechanics Molecular dynamics Monte Carlo methods Some tricks of the trade Long-range forces Parallel simulation How to analyse the results Advanced Monte Carlo methods Rare event simulation Nonequilibrium molecular dynamics Mesoscale methods Quantum simulations Inhomogeneous fluids Appendixes Computers and computer simulation Reduced units Calculation of forces and torques Fourier transforms and series Random numbers Configurational temperature
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