  This article proposes a so-called Quasi Time-Reversible (QTR G-Ext) scheme
based on Grassmann extrapolation of density matrices for an accurate
calculation of initial guesses in Born-Oppenheimer Molecular Dynamics
simulations. The method shows excellent results on four large molecular
systems, ranging from 21 to 94 atoms simulated with Kohn-Sham density
functional theory surrounded with a classical environment with 6k to 16k atoms.
Namely, it clearly reduces the number of self-consistent field iterations,
while keeping a similar energy drift as in the extended Lagrangian
Born-Oppenheimer method.
