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 Communications128, 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.
