Theoretical background

Contents

• Forces and stresses
  • Interatomic forces
  • Stress tensor
• Ensembles
  • NVE ensemble
  • NVT ensemble
  • NPT ensemble
• Heat current
• Heat transport
  • EMD method
  • NEMD method
  • HNEMD method
  • Spectral heat current
  • Modal analysis methods
  • HNEMDEC method