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  • Need to constrain occupation number variations
  • Use of penalty-functionals
    • Either require idempotent solution
    • or optimal minimization efficiency
  • Accurate energies still possible from second approach
    • Compare calculation for 216 silicon atoms with equivalent ``traditional'' calculation:
    • Lattice parameter agrees to 0.5%
    • Bulk modulus agrees to 5%

  • Michel Côté
  • Richard Needs
  • Eric Sandré

Peter D. Haynes 2001-11-19