January 2010 Report

The end of 2009 was dominated by the KITP Workshop in Santa Barbara Excitations in Condensed Matter: From Basic Concepts to Real Materials. It gave occasion for many interesting discussions and initiations of new ideas and collaborations.

It also showed that we had to clean up the Fortran routine documentation in the code. The improved documents should be generally available soon.

The last week of the KITP workshop was dedicated to code development where some interesting ideas surfaced. One would be Partition Density functional theory, a scheme to formally exact partition DFT systems. It is in very early stages but an interesting direction for the future.

The other recurring subject were calculation databases. Different groups have different approaches but it appears to be received opinion that there would be a significant value for the community to make result data accessible in a systematic way. Rex Godby spoke about the efforts of the ETSF to create a database of results for different systems, with the focus on convergence. This would be for multiple codes at the same time. Francois Gigy reported how they use XML data formats to publish resources for the calculations in the web (http://www.quantum-simulation.org/). Their group is reportedly investigating to create a database capable to store the entire result data too. From the exciting perspective we can say that by using XML as input and output files we are already half way there. Open source technologies such as eXistdb provide a very elaborate and fairly easy to deploy way of publishing and querying large sets of XML data. The goal may not be to create one single large database of DFT calculations but to make results searchable. Wouldn't it make a difference if Google would find DFT results with all the data to reproduce the results?

Disclaimer: Ideas and Projects on this page are no official announcements it is a compilation of information which is publicly available else where too. It is written in the hope to be interesting to the community. No promises or warranty.

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