[CPMD-list] Nudged elastic band approach

[Axel Kohlmeyer]

On Wed, 16 Nov 2005, santanu wrote:

SC> Hi All,

sant,

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

the currently most popular method in CPMD to explore the (free) energy 
landscape is metadynamics. see the manual and the cpmd-test archive for
some explanations and example inputs.

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

well, the easiest way to deal with that, is probably by reading and 
comparing some of the 'driver' subroutines that are used and then
pick the one, that comes closest to what you need, copy and adapt it.
since you would be working on a pretty high level, you could use most
of the electron structure components pretty black-box style. 

best regards,
    axel.

SC> I know that it will all depend on the reliability of the forces. It
SC> would be interesting to look at known dissociation and diffusion
SC> barriers. I can most probably compare the results with P-RFO/L-BFGS
SC> results.
SC> 
SC> Thanks in advance,
SC> 
SC> Sant
SC> 
SC> 
SC> 
SC> Dr. Santanu Chaudhuri
SC> Chemistry & Center for Functional Nanomaterials
SC> Brookhaven National Laboratory
SC> New York
SC> 
SC> 
SC> _______________________________________________
SC> CPMD-list mailing list
SC> CPMD-list at cpmd.org
SC> http://cpmd.org/mailman/listinfo/cpmd-list
SC> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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