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Introduction to Atomistic Simulation Methods

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Multiscale Materials Modeling for Nanomechanics

Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 245))

Abstract

In this chapter we give a synopsis of classical simulation methods for atomic and molecular systems. We discuss the fundamental principles and empirical potentials underlying molecular statics and dynamics. We also introduce the connection to statistical mechanics and the estimation of macroscale material properties. In addition to theoretical aspects of atomistic simulation methods, we provide an overview of practical aspects, and the tools and simulation packages that are currently available.

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Acknowledgements

Sandia is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy’s National Nuclear Security Administration under contract No. DE-AC04-94AL85000.

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Authors and Affiliations

  1. Sandia National Laboratories, Livermore, CA, USA

    Reese E. Jones

  2. Drexel University, Philadelphia, PA, USA

    Christopher R. Weinberger & Garritt J. Tucker

  3. Army Research Laboratory, Aberdeen Proving Ground, Aberdeen, MD, USA

    Shawn P. Coleman

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  1. Reese E. Jones
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  2. Christopher R. Weinberger
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  3. Shawn P. Coleman
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  4. Garritt J. Tucker
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Correspondence to Reese E. Jones .

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Editors and Affiliations

  1. Drexel University, Philadelphia, Pennsylvania, USA

    Christopher R. Weinberger

  2. Drexel University, Philadelphia, Pennsylvania, USA

    Garritt J. Tucker

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© 2016 Springer International Publishing Switzerland (outside the USA)

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Jones, R.E., Weinberger, C.R., Coleman, S.P., Tucker, G.J. (2016). Introduction to Atomistic Simulation Methods. In: Weinberger, C., Tucker, G. (eds) Multiscale Materials Modeling for Nanomechanics. Springer Series in Materials Science, vol 245. Springer, Cham. https://doi.org/10.1007/978-3-319-33480-6_1

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