Atomistic Computer Simulations: A Practical Guide

Atomistic Computer Simulations: A Practical Guide

Author(s): Dr. Veronika Brázdová, Dr. David R. Bowler

Published Online: 19 MAR 2013 03:30AM EST

Print ISBN: 9783527410699

Online ISBN: 9783527671816

DOI: 10.1002/9783527671816

About this Book

Many books explain the theory of atomistic computer simulations; this book teaches you how to run them


This introductory "how to" title enables readers to understand, plan, run, and analyze their own independent atomistic simulations, and decide which method to use and which questions to ask in their research project. It is written in a clear and precise language, focusing on a thorough understanding of the concepts behind the equations and how these are used in the simulations. As a result, readers will learn how to design the computational model and which parameters of the simulations are essential, as well as being able to assess whether the results are correct, find and correct errors, and extract the relevant information from the results. Finally, they will know which information needs to be included in their publications.

This book includes checklists for planning projects, analyzing output files, and for troubleshooting, as well as pseudo keywords and case studies.

The authors provide an accompanying blog for the book with worked examples, and additional material and references: http://www.atomisticsimulations.org/.

Table of contents

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  1. Part One: The World at the Atomic Scale

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  2. Part Two: Introducing Equations to Describe the System

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  3. Part Three: Describing Interactions Between Atoms

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  4. Part Four: Setting Up and Running the Calculation

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  5. Part Five: Analyzing Results

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