Computer Simulation of Liquids

Description

This is the second edition of a widely used practical guide to computer simulations of liquids. The technique uses a model for the way molecules interact, to predict how large numbers of them behave in liquid state. This essential introduction to this rapidly growing field is complete with illustrative computer code.

• Practical introduction to computer simulation of liquids
• Provides advice and program code examples
• Covers essential background
• Offers scientific examples

New to this edition

• Parallel computing, a vital feature in current high-performance computing
• New developments in quantum simulation
• Novel mesoscale simulation techniques and coarse-graining methodologies
• New approaches for handling long-range forces
• Examples in modern (modular) version of Fortran and in Python

About the Author(s)

Michael P. Allen, Emeritus Professor and Visiting Fellow, University of Warwick and University of Bristol, and Dominic J. Tildesley, Director and Titulair Professor of Chemistry, CECAM and École Polytechnique Fédérale de Lausanne

Michael Allen obtained his first degree, and doctorate, in Chemistry at the University of Oxford. After post-doctoral positions at UCLA and Oxford, he was, in 1985, appointed Lecturer, then Reader, and finally Professor in Physics at the University of Bristol. In 2001 he became founding Director of the Centre for Scientific Computing in Warwick, where he stayed in Physics until retirement in 2014. Allen was awarded an Alexander von Humboldt Foundation Forschungspreis in 1999, visiting Mainz (University and MPI for Polymer Research). He received the 2015 Lennard-Jones award and lectureship from the Royal Society of Chemistry Statistical Mechanics and Thermodynamics Group, and the Thermodynamics Conference series.

Dominic Tildesley obtained his first degree at the University of Southampton, and his doctorate in Chemistry at the University of Oxford. After post-doctoral positions at Penn State and Cornell, he was appointed Lecturer, then Reader, and Professor in Chemistry at the University of Southampton. In 1998 he became Head of Physical Sciences at Unilever Research and Development, Port Sunlight and in 2004, Chief Scientist of the Home and Personal Care Division. In 2013, he was appointed as Director of the Centre Européen de Calcul Atomique et Moleculaire at the EPFL in Switzerland. Tildesley was awarded the Marlow and Tilden medals of the Royal Society of Chemistry and a CBE for services to science, technology and business.

Table of Contents

1:Introduction
2:Statistical mechanics
3:Molecular dynamics
4:Monte Carlo methods
5:Some tricks of the trade
6:Long-range forces
7:Parallel simulation
8:How to analyse the results
9:Advanced Monte Carlo methods
10:Rare event simulation
11:Nonequilibrium molecular dynamics
12:Mesoscale methods
13:Quantum simulations
14:Inhomogeneous fluids
App. A Computers and computer simulation
App. B Reduced units
App. C Calculation of forces and torques
App. D Fourier transforms and series
App. E Random numbers
App. F Configurational temperature

Reviews

"This new edition is a welcome update and has kept the strengths of the first edition and been thoroughly refreshed and expanded for the modern age. Whilst there is now much more competition for a textbook such as this, the new edition stands head-and-shoulders above the others and is therefore strongly recommended." - Matt Probert, Contemporary Physics