[CPMD-list] Is it possible to explore chemical reaction using CPMD

[liu liuxiandong]

Dear CPMDers,

   Is it possible to explore some reactions using CPMD ? For example,
the self-dissociation of water molecule makes material surfaces
hydroxylation. If this can be observed in the simulation, then one can
expect a decreasement of the ECLASSIC curve given that the in NVT
ensemble ?  I saw a paper named "J. Phys.: Condens. Matter 17 (2005)
4005¨C4013 doi:10.1088/0953-8984/17/26/001 Water adsorption on
amorphous silica surfaces: a Car¨CParrinello simulation study". The
authors can observe the decreasement of potential energy curve and
total energy. However, one expect a constant EHAM in a well-performed
CPMD simulation.


Any suggestions are appreciated.


BEST,

XIANDONGLIU