

Solving Newton's equations of motion on the ground state electronic surface obtained from a ``first principles'' calculation computed ``on the fly''.
Solving Newtonlike equations of motion on the ground state surface to yield the canonical or isothermalisobaric ensemble
CarParrinello Ab Initio MD method (CPAIMD):
 Ground state electronic surface obtained using
 Generalized Gradient Approximated Density Functional Theory (GGADFT).
 Planewave basis set to expand the KohnSham orbitals.
 ``On the fly'' minimization performed using an extended Lagrangian formalism.


