[CPMD-list] Nudged elastic band approach

[santanu]

Hi All,

I was looking for some robust/cheap method in CPMD that might be used
for finding transition states, paths and barriers. I would love to get
some inputs about this topic. 

I know that VASP and PwSCF have adopted the NEB method (G. Henkelman and
H. Jönsson, J. Chem. Phys. 113, 9978 (2000)). I was wondering if any one
gave it a shot. Of course, I don't want to be a freeloader. I still want
some opinions regarding probable pitfalls in implementing it under CPMD.


I know that it will all depend on the reliability of the forces. It
would be interesting to look at known dissociation and diffusion
barriers. I can most probably compare the results with P-RFO/L-BFGS
results.

Thanks in advance,

Sant



Dr. Santanu Chaudhuri
Chemistry & Center for Functional Nanomaterials
Brookhaven National Laboratory
New York