DFTB+
DFTB+ is a fast and efficient versatile quantum mechanical simulation package.It is based on the Density Functional Tight Binding (DFTB) method, containingalmost all of the useful extensions which have been developed for the DFTBframework so far. Using DFTB+ you can carry out quantum mechanical simulationslike with ab-initio density functional theory based packages, but in anapproximate way gaining typically around two order of magnitude in speed.
Available modules
The overview below shows which DFTB+ installations are available per target architecture in the HPCC module system, ordered based on software version (new to old).
To start using DFTB+, load one of these modules using a module load command like:
module load DFTB+/24.1-foss-2023a
(This data was automatically generated on Thu, 22 Jan 2026 at 12:03:27 EST)
| gateway | generic | zen2 | zen3 | zen4 | skylake_avx512 | |
|---|---|---|---|---|---|---|
| Gateway nodes | everywhere (except Grace nodes) | amd20 | amd22 | amd24 | intel18,amd20-v100,amd21,intel21 | |
| DFTB+/24.1-foss-2023a | - | - | x | - | - | - |
DFTB+/24.1-foss-2023a
This is a list of extensions included in the module:
dptools-24.1