Ab Initio MD : Definition

  • Solving Newton's equations of motion on the ground state electronic surface obtained from a ``first principles'' calculation computed ``on the fly''.
  • Solving Newton-like equations of motion on the ground state surface to yield the canonical or isothermal-isobaric ensemble
  • Car-Parrinello Ab Initio MD method (CPAIMD):
    • Ground state electronic surface obtained using
      • Generalized Gradient Approximated Density Functional Theory (GGA-DFT).
      • Plane-wave basis set to expand the Kohn-Sham orbitals.
    • ``On the fly'' minimization performed using an extended Lagrangian formalism.

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