Skip to main content
SpringerLink
Log in
Book cover

Handbook of Materials Modeling pp 1–6Cite as

Computational Methods for Long-Timescale Atomistic Simulations

  • Living reference work entry
  • First Online:

  • 477 Accesses

Abstract

Because of their considerable predictive power, atomistic simulations are extremely powerful tools in the computational materials scientist’s toolbox. This power however comes at a significant computational price that rather strongly limits the accessible simulation space, especially in terms of the timescales that can be directly simulated. Specialized methods specifically designed to overcome timescale limitations while still faithful to the underlying dynamical behavior of the system are hence essential in order to bridge the gap with experiments. This section summarizes the most recent advances in a class of open-ended long-timescale atomistic simulation techniques that include accelerated molecular dynamics and kinetic Monte Carlo methods. The different chapters introduce the basics of these methods as well as a review of their most recent developments.

This is a preview of subscription content, log in via an institution.

References

  • Henkelman G, Jónsson H (2001) Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table. J Chem Phys 115:9657–9666

    Article  ADS  Google Scholar 

  • Jónsson H, Mills G, Jacobsen KW (1998) Nudged elastic band method. In: Berne BJ, Ciccotti G, Coker DF (eds) Classical and quantum dynamics in condensed phase simulations, World Scientific, Singapore. pp 385–404

    Google Scholar 

  • Le Bris C, Lelièvre T, Luskin M, Perez D (2012) A mathematical formalization of the parallel replica dynamics. Monte Carlo Methods Appl 18:119–146

    MathSciNet  MATH  Google Scholar 

  • Shenoy VB, Miller R, Tadmor EB, Rodney D, Phillips R, Ortiz M (1999) An adaptive finite element approach to atomic-scale mechanics – the quasicontinuum method. J Mech Phys Solids 47:611–642

    Article  ADS  MathSciNet  Google Scholar 

  • Sorensen MR, Voter AF (2000) Temperature-accelerated dynamics for simulation of infrequent events. J Chem Phys 112:9599–9606

    Article  ADS  Google Scholar 

  • Voter AF (1997) Hyperdynamics: accelerated molecular dynamics of infrequent events. Phys Rev Lett 78:3908

    Article  ADS  Google Scholar 

  • Voter AF (1998) Parallel replica method for dynamics of infrequent events. Phys Rev B 57:R13985

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM, USA

    Blas Pedro Uberuaga

  2. Theoretical Division T-1, Los Alamos National Laboratory, Los Alamos, NM, USA

    Danny Perez

Authors
  1. Blas Pedro Uberuaga
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Danny Perez
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Blas Pedro Uberuaga .

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, Massachusetts, USA

    Sidney Yip

Section Editor information

  1. Theoretical Division T-1, Los Alamos National Laboratory, Los Alamos, NM, USA

    Danny Perez

  2. Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico, USA

    Blas Pedro Uberuaga

Rights and permissions

Reprints and permissions

Copyright information

© 2018 Springer International Publishing AG, part of Springer Nature

About this entry

Check for updates. Verify currency and authenticity via CrossMark

Cite this entry

Uberuaga, B.P., Perez, D. (2018). Computational Methods for Long-Timescale Atomistic Simulations. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling . Springer, Cham. https://doi.org/10.1007/978-3-319-42913-7_24-1

Download citation

  • DOI: https://doi.org/10.1007/978-3-319-42913-7_24-1

  • Received:

  • Accepted:

  • Published:

  • 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

Publish with us

Policies and ethics

Search

Navigation