[CPMD-list] Nudged elastic band approach

[santanu]

Thanks a lot. I will try both the options. I am getting hold of a NEB
driver that I will modify to suite parallel execution environment and I
will also look at the code you mentioned. I think these two will be a
good way to benchmark the barriers of dissociation and subsequent
diffusion processes.

- Santanu

-----Original Message-----
From: Juerg Hutter [mailto:hutter at pci.unizh.ch] 
Sent: Thursday, November 17, 2005 3:16 AM
To: santanu
Cc: cpmd-list at cpmd.org
Subject: Re: [CPMD-list] Nudged elastic band approach

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
----------------------------------------------------------


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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