Computational Methods for Long-Timescale Atomistic Simulations

Reference work entry


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.


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Copyright information

© Springer Nature Switzerland AG 2020

Authors and Affiliations

  1. 1.Materials Science and Technology DivisionLos Alamos National LaboratoryLos AlamosUSA
  2. 2.Theoretical Division T-1Los Alamos National LaboratoryLos AlamosUSA

Section editors and affiliations

  • Danny Perez
    • 1
  • Blas Pedro Uberuaga
    • 2
  1. 1.Theoretical Division T-1Los Alamos National LaboratoryLos AlamosUSA
  2. 2.Materials Science and Technology DivisionLos Alamos National LaboratoryLos AlamosUSA

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