Welcome to DFT++

(an Arias Research Group Initiative)

Silicon divacancy

Caffeine molecule in solution

Density functional software as it should be:
Optimized, parallel, modular, extensible, highly portable, free!

This website provides all the source code needed to perform complex density functional calculations. The software is fully cache and register optimized, and runs in serial, threaded, MPI and mixed threaded-MPI parallel environments. The software can perform both plane wave pseudopotential and wavelet all-electron calculations within a unified framework. Finally, the software is highly portable: we regularly compile it on Linux, SGI, DEC and Windows (don't ask!) platforms.

Source code for software that can treat systems inside a dielectric solution can be downloaded from here. Soon it is going to be merged into the main repository.

Unlike other providers of such software, we offer this software completely openly (via the GNU General Public License), only requesting the professional courtesy that you cite our relevant work if you publish results obtained with this software in a scientific journal. (All source files provide the relevant references.)

It is our vision that others contribute new features to this software so that it may become a tool to grow with the community. To encourage this, this software has a unique design based upon the DFT++ algebraic framework introduced in Computer Physics Communications 128, 1-45 (June 2000) [preprint]. This framework (learn more about it here) allows us to transparently separate the computational guts (cache optimization, parallelization, etc.) from the introduction of new representations (plane waves, wavelets) and new physics (new density functionals, linear response theory, dielectric solutions), thus making extensions to the code relatively simple. Please contribute!!!

This material is based upon work supported by the National Science Foundation under Grant No. 0113670. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.