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Atomistic Simulations: An Introduction

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Handbook of Materials Modeling

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Abstract

Atomistic simulations are recognized worldwide as an important tool for deepening our understanding of the physics, chemistry and mechanics of materials. Formidable efforts are being made in the theoretical, modeling and computational approaches to extend their validity to the complex systems and processes relevant to current technologies as well as to enhance their predictive power. This section reports on recent developments which address the problems of system-size and time scales that are especially critical for ab initio atomistic simulations. In particular, three chapters are devoted to the remarkable advances recently achieved in enhanced sampling methods that are paving the way to the study of the dynamics of complicated transformations and chemical reactions in condensed-matter systems.

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Authors and Affiliations

  1. Institute of Physics, Swiss Federal Institute of Technology Lausanne, Lausanne, Switzerland

    Wanda Andreoni

  2. Department of Nuclear Science and Engineering, Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA

    Sidney Yip

Authors
  1. Wanda Andreoni
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  2. Sidney Yip
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Corresponding authors

Correspondence to Wanda Andreoni or Sidney Yip .

Editor information

Editors and Affiliations

  1. Institute of Physics, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

    Wanda Andreoni

  2. Department of Nuclear Science & Engineering , Massachusetts Institute of Technology , Cambridge, MA, USA

    Sidney Yip

Section Editor information

  1. Institute of Physics, Swiss Federal Institute of Technology - Lausanne, Lausanne, Switzerland

    Wanda Andreoni

  2. Department of Nuclear Science & Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA

    Sidney Yip

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© 2019 Springer Nature Switzerland AG

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Andreoni, W., Yip, S. (2019). Atomistic Simulations: An Introduction. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling . Springer, Cham. https://doi.org/10.1007/978-3-319-42913-7_91-2

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  • DOI: https://doi.org/10.1007/978-3-319-42913-7_91-2

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  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-319-42913-7

  • Online ISBN: 978-3-319-42913-7

  • eBook Packages: Springer Reference Physics and AstronomyReference Module Physical and Materials ScienceReference Module Chemistry, Materials and Physics

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Chapter history

  1. Latest

    Atomistic Simulations: An Introduction
    Published:
    29 August 2019

    DOI: https://doi.org/10.1007/978-3-319-42913-7_91-2

  2. Original

    Atomistic Simulations: An Introduction
    Published:
    27 April 2019

    DOI: https://doi.org/10.1007/978-3-319-42913-7_91-1

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