Dear Benjamin,
Siesta uses classical MD. In fact we have developed a new algorithm.
If you are interested the reference is:
http://dx.doi.org/10.1103/PhysRevE.68.055701
Efficient mixed-force first-principle molecular dynamics
E. Anglada, J. Junquera and J. M. Soler,
Phys. Rev. E *68*, 055701
Dear Siesta users and developers,
I would like to know if the MD implementation in Siesta is classical,
i.e. if the forces are calculated at the ab initio level and then applied
to classical equations of motions of the ions (following for instance a
Verlet-based algorithm), or if the
2 matches
Mail list logo
