Encyclopedia of Applied and Computational Mathematics

2015 Edition
| Editors: Björn Engquist

Large-Scale Computing for Molecular Dynamics Simulation

  • Aiichiro Nakano
  • Rajiv K. Kalia
  • Ken-ichi Nomura
  • Priya Vashishta
Reference work entry
First Online:
DOI: https://doi.org/10.1007/978-3-540-70529-1_279
How to cite

Mathematics Subject Classification

65Y05; 70F10; 81V55

Synonyms

High performance computing for atomistic simulation

Short Definition

Large-scale computing for molecular dynamics simulation combines advanced computing hardware and efficient algorithms for atomistic simulation to study material properties and processes encompassing large spatiotemporal scales.

Description

Material properties and processes are often dictated by complex dynamics of a large number of atoms. To understand atomistic mechanisms that govern macroscopic material behavior, large-scale molecular dynamics (MD) simulations [1] involving multibillion atoms are performed on parallel supercomputers consisting of over 105 processors [2]. In addition, special-purpose computers are built to enable long-time MD simulations extending millisecond time scales (or 1012 time steps using a time discretization unit of 10−15 s) [3] (for extending the time scale, see also  Transition Pathways, Rare Events and Related Questions)....

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Copyright information

© Springer-Verlag Berlin Heidelberg 2015

Authors and Affiliations

  • Aiichiro Nakano
    • 1
  • Rajiv K. Kalia
    • 2
  • Ken-ichi Nomura
    • 3
  • Priya Vashishta
    • 4
  1. 1.Department of Computer Science, Department of Physics and Astronomy, and Department of Chemical Engineering and Materials ScienceUniversity of Southern CaliforniaLos AngelesUSA
  2. 2.Department of Computer Science, Department of Physics and Astronomy, and Department of Chemical Engineering and Materials ScienceUniversity of Southern CaliforniaLos AngelesUSA
  3. 3.Department of Computer Science, Department of Physics and Astronomy, and Department of Chemical Engineering and Materials ScienceUniversity of Southern CaliforniaLos AngelesUSA
  4. 4.Department of Computer Science, Department of Physics and Astronomy, and Department of Chemical Engineering and Materials ScienceUniversity of Southern CaliforniaLos AngelesUSA