Calculation Strategies and Examples

 

 

• General comments
• EXAFS calculation
  • SF Molecule
  • Solids
    • Cu metal
    • YBCO High-Tc superconductor
  • Estimate of S
  • Configuration averaging over absorbers
  • Adding self-consistency
• XANES calculations
  • Additional difficulties
  • GeCl Molecule
  • Solid
  • Absolute cross-section