Forces are computed directly from the electron density, being QM in that sense. Once the forces are determined, atoms are displaced following prescriptions from classical mechanics. The method is based on work by Car and Parinello (PRL 55, 2471 (1985)).
-Salvador ________________________________ From: [email protected] <[email protected]> on behalf of Younas Khan <[email protected]> Sent: Saturday, October 24, 2015 3:09 PM To: siesta-l Subject: [SIESTA-L] MD scheme in SIESTA Hi all. I wanted to know which scheme of Molecular Dynamics is implemented in SIESTA? is it classical (MM), Quantum mechanical (QM) or hybrid (QM/MM)?? Your comments on this will be appreciated.
