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<B><FONT face="Gill Sans"><FONT color="#000000"><FONT size="+2">Ab Initio MD : Definition</B></FONT></FONT></FONT></TD>
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<LI><FONT face="Gill Sans"><FONT color="#000000"><FONT size="-1">Solving Newton's equations of motion on the ground state electronic surface obtained from a ``first principles'' calculation computed ``on the fly''.<BR>
<LI>Solving Newton-like equations of motion on the ground state surface to yield the canonical or isothermal-isobaric ensemble<BR>
<LI>Car-Parrinello Ab Initio MD method (CPAIMD):<BR>
</FONT></FONT></FONT><UL><LI><FONT face="Gill Sans"><FONT color="#000000"><FONT size="-1">Ground state electronic surface obtained using<BR>
</FONT></FONT></FONT><UL><LI><FONT face="Gill Sans"><FONT color="#000000"><FONT size="-1">Generalized Gradient Approximated Density Functional Theory (GGA-DFT).<BR>
<LI>Plane-wave basis set to expand the Kohn-Sham orbitals.<BR>
</FONT></FONT></FONT></UL><LI><FONT face="Gill Sans"><FONT color="#000000"><FONT size="-1">``On the fly'' minimization performed using an extended Lagrangian formalism.</FONT></FONT></FONT></UL></TD>
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