Issues with Periodic Boundary Conditions 3.

• Correlations

  • new artificial correlations
  • supressed long-range correlations

• Other issues arise when dealing with longer-range potentials

  • accounting for long-range interactions
  • nearest image not always most energetic
  • splitting of molecules (charges)
  • discuss details later

• Other geometries possible

  • any space-filling unit cell
    hexagonal in 2D
    
    truncated octahedron in 3D
    rhombic dodecahedron in 3D
  • surface of a (hyper)sphere
  • variable aspect ratio useful for solids
    relieves artificial stresses
    

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