A Divide-and-Conquer/Cellular-Decomposition Framework for Million-to-Billion Atom Simulations of Chemical Reactions

Abstract

To enable large-scale atomistic simulations of material processes involving chemical reactions, we have designed linear-scaling molecular dynamics (MD) algorithms based on an embedded divide-and-conquer (EDC) framework: first principles-based fast reactive force-field (F-ReaxFF) MD; and quantum-mechanical MD in the framework of the density functional theory (DFT) on adaptive multigrids. To map these O(N) algorithms onto parallel computers with deep memory hierarchies, we have developed a tunable hierarchical cellular-decomposition (THCD) framework, which achieves performance tunability through a hierarchy of parameterized cell data/computation structures and adaptive load balancing through wavelet-based computational-space decomposition.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 2007
Accession Number
ADA474161

Entities

People

  • Aiichiro Nakano
  • Ashish Sharma
  • Deepak Srivastava
  • Fuyuki Shimojo ;adri C. Van Duin
  • Ken-ichi Nomura
  • Priya Vashishta
  • Rajiv K. Kalia
  • Rupak Biswas
  • William Andrew Goddard III

Organizations

  • University of Southern California

Tags

Communities of Interest

  • Energy and Power Technologies
  • Space
  • Weapons Technologies

DTIC Thesaurus Topics

  • Algorithms
  • Chemical Reactions
  • Chemistry
  • Computers
  • Decomposition
  • Density Functional Theory
  • Efficiency
  • Energetic Materials
  • Lists (Data Structures)
  • Material Degradation Processes
  • Materials
  • Materials Laboratories
  • Materials Science
  • Molecular Dynamics
  • Nanoenergetics
  • Simulations
  • Stress Corrosion Cracking

Readers

  • Distributed Systems and Data Platform Development
  • Parallel and Distributed Computing.
  • Quantum Chemistry

Technology Areas

  • Quantum Computing
  • Space