Order(N) methods in QMC (60' lecture)

Dario Alfe

Link to Presentation slides (in PPT or PDF) format:

Topics

• Brief summary of Monte Carlo techniques
  • Monte Carlo to evaluate integrals
  • Variational Monte Carlo
  • Diffusion Monte Carlo
• Evaluating trial wavefunctions
  • Cost with various representations
    • Plane waves
    • Gaussians
    • B-splines
  • Introduction to B-splines
• Single particle orbital localisation (linear scaling)
  • Unitary transformations (maximally localised Wannier functions)
  • Non unitary transformations (non-orthogonal orbitals)
• Comparing MLWF and NO-O
  • linear scaling VMC and DMC on MgO

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