OPT

Finding minima and saddle-points: the optimisation problem

John Harding

• The energy landscape, geometrical optimisation and saddle points.
• Minimisation methods:
  • steepest descent
  • conjugate gradient
  • genetic algorithms
• Saddle-points:
  • transition state theory
  • harmonic theory
  • the nudged elastic band method
  • the dimer method
• Summary.