Penalty-functional methods for O(N) density-functional theory calculations

• Contents
  • Title page
  • Outline
  • Density-functional theory
  • Density-matrix formulation
  • Direct minimisation
  • Idempotency
  • Penalty-functional form
  • Purifying transformation
  • Different approach
  • Results
  • Results
  • Minimisation methods
  • Minimisation methods
  • Conclusions
  
  
• About this document ...