Multiscale Atomistic Modeling

• Ab-initio electronic structure calculations (10ˆ1 -10ˆ3 atoms)
  LSMS – first program to break the teraflop computing barrier
  Predicts electronic and magnetic structure
  Reveals atomic interactions
  
• Classical simulations using empirical interactions (10ˆ2-10ˆ6 atoms)
  Monte Carlo and molecular dynamics
  Interactions obtained from ab-initio calculations
  Predicts glass formability and spatial structure

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