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Acceleration of SCF convergence (Read 1675 times)
Gerrit-Jan Linker
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Acceleration of SCF convergence
11.09.09 at 21:39:50
 
Acceleration of SCF convergence
 

  • Damping
    Damping helps to avoid oscillations in the convergence however it may show convergence down.
  • Level Shifting
    Shifting of the virtual orbital energies by a (fixed) amount. Usually level shifting stabilizes the convergence, however it may significantly slow it  down.
  • DIIS: Direction Inversion in the Iteration Space
     
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Gerrit-Jan Linker
Linker IT Software
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