[gpaw-users] Summary of IRC meeting

[Jens Jørgen Mortensen]

On 30-11-2011 09:36, Jens Jørgen Mortensen wrote:
> Hi!
>
> Yesterdays IRC meeting was quite fun and useful - I think.  You can 
> see the log file here:
>
>   http://dcwww.camd.dtu.dk/~jensj/gpaw-stuff/irc-meeting-1.html
>
> We will have the next meeting on Tuesday, December 20, same time, same 
> place.
>
> Here is a short summary:
>
> Ehrenfest molecular dynamics (TDDFT combined with classical dynamics 
> for nuclei) is working and will soon be merged to trunk.  Still some 
> work to be done to make it simpler to use for someone that hasn't 
> written the code ...
>
> Peter Klüpfel is working on self-interaction correction and 
> orbital-density dependent functionals.  Currently working on OEP to 
> SIC.  The code is not in our SVN repository, but follows GPAW-trunk, 
> so that it should be possible to merge it back some day.
>
> I'm working on improving GPAW's plane-wave basis mode. The goal is to 
> have something that is fast and efficient for small systems.  This 
> should also make development of other features simpler - like 
> calculating the stress tensor, which is something I'd like to have soon.
>
> I'm also working together with Marcin on new PAW-setups.
>
> Rolf has been looking at some problems with setups and has been 
> comparing our numbers for scalar-relativistic atoms with numbers from 
> NIST.  He will try to figure out why our numbers are not the same.
>
> Ask is optimizing calculation of LCAO forces and will also soon start 
> working on packages for ASE (and later GPAW) for the debian open 
> science project.
>
> Alexander is investigating ionic liquids - like calculating solvent 
> free energies in water.  He is implementing a continuum solvent model 
> for that.
>
> It was mentioned that Elvar is working on QMMM, where the MM is a 
> simple TIP3P model of water.
>
> Falco has a working G0W0 code, but it needs optimization so currently 
> only a few atoms can be handled.
>
> Nichols mentioned that HDF5 input/output is working and encouraged 
> people to try it and give feedback.
>
> Ask would like a new release before the end of the year, so we should 
> discuss that on the mailing list.
>
> For the next meeting we will try to have an overview of all projects 
> and then maybe also focus on a few particular topics and have more 
> technical discussions about those.

The next meeting is *today* at 16:30 UTC+1.

Hope to see you all there.

Jens Jørgen

> That's it.
>
> Jens Jørgen
>
>