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Allen M.P., Tildesley D.J. Computer Simulation of Liquids

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Allen M.P., Tildesley D.J. Computer Simulation of Liquids
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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