[CPMD-list] Nudged elastic band approach

[Juerg Hutter]

Hi

there is the option "PATH MINIMIZATION" that can be used
and seems to be very similar to NEB. I haven't used it
myself, so I can't comment on the efficiency.
The method uses the same basic logic as the path integral code
and can be combined with WAVEFUNCTION and GEOMETRY
OPTIMIZATION. The code is located in the routines "pm_*.F".

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Wed, 16 Nov 2005, santanu wrote:

> 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
>
>
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