Atomistic computer simulations : a practical guide / [electronic resource]
by Brázdová, Veronika; Bowler, D. R. (David R.).
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BookPublisher: Weinheim : Wiley-VCH, ©2013Description: 1 online resource (xxix, 331 pages) : illustrations (some color).ISBN: 9783527671816; 3527671811; 9783527671847; 3527671846; 9781299448711; 1299448712; 9781118284834; 1118284836.Subject(s): Atoms -- Computer simulation | Molecular dynamics -- Computer simulation | Atoms | Molecular dynamics -- Computer simulation | Molecules | SCIENCE -- Physics -- Nuclear | Electronic booksOnline resources: Wiley Online Library Includes bibliographical references and index.
pt. 1. The world at the atomic scale -- pt. 2. Introducing equations to describe the system -- pt. 3. Describing interactions between atoms -- pt. 4. Setting up and running the calculation -- pt. 5. Analyzing results.
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.
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