Atomistic Computer Simulations: A Practical Guide

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Product Description

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/.

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Atomistic Computer Simulations: A Practical Guide Review

This textbook is what David Youngs Computational Chemistry: A practical guide for applying techniques to real world problems for chemistry, but for computational materials science. It is well organized and follows a logical order. The ideal reader is a first year graduate student involved in computational materials science or someone who wants to enter the field independently. This book is the type of book that you read once and refer to once in a while if you forget something. Some drawbacks are it has no examples or case studies to work off of, which means you will need to look else where to begin getting your "hands dirty". This is a major factor but it doesn't discredit the value of the book. This book with a combination of other books :
Computational Materials Science: An Introduction
Computational Materials Engineering: An Introduction to Microstructure Evolution
Multiscale Analysis of Deformation and Failure of Materials (Microsystem and Nanotechnology Series? ?(ME20)))

will make a good library.

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