the RSDFT program
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In contrast to other work, we do not use a Born-Oppenheimer type approach for ab initio molecular dynamics,
but the methodology introduced by Car and Parrinello (CP-MD). Newtonian dynamics of both electronic and ionic degrees
of freedom can accurately be integrated by a Verlet propagator (in connection with the SHAKE algorithm in order to maintain
the constraint of orthonormality).
rochus (edited 22.07.03)