HPCBIOS_2012-80: Common Set of DFT codes¶
Note
Providing (a subset of) popular DFT codes is nearly imperative for most general purpose HPC sites. This is a work-in-progress effort to provide a candidate list, as a single set. There is no particular level of compliance as of yet (all list is at “SHOULD” status).
- BC Policy: HPCBIOS_2012-80
- Date of Policy: 2012-12-15
Introduction¶
The following is a list of tables that document various density-functional theory based electronic structure codes, both periodic and molecular, and atomic pseudopotential codes. This list is no way comprehensive.
DFT production codes¶
Periodic codes - Local orbital basis codes¶
Quest | http://dft.sandia.gov/Quest |
SeqQuest | http://www.cs.sandia.gov/~paschul/Quest |
SIESTA | http://www.icmab.es/siesta |
CRYSTAL/CSE | http://www.cse.dl.ac.uk/Activity/CRYSTAL |
AIMPRO | http://aimpro.ncl.ac.uk |
FPLO | http://www.fplo.de |
OpenMX | http://www.openmx-square.org |
Periodic codes - All-electron (augmented methods) codes¶
ELK | http://elk.sourceforge.net |
EXCITING | http://exciting-code.org |
FLEUR | http://www.flapw.de |
RSPt | http://www.rspt.net |
WIEN2k | http://www.wien2k.at |
Molecular codes¶
DFT atomic pseudopotential codes¶
DFT functionals¶
Useful links¶
- http://dft.sandia.gov/Quest/DFT_codes.html
- http://www.nersc.gov/users/software/applications/materials-science/
- http://www.c3se.chalmers.se/index.php/Software_Beda#Atomistic_Simulation
- https://doc.zih.tu-dresden.de/hpc-wiki/bin/view/Compendium/NanoscaleSimulations
- http://www.psi-k.org/codes.shtml
- http://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software
Note
The current form of this policy does not specify 32 bit vs 64 bit or any other architecture, though it is expected that the native architecture of a given system (typically a 64 bit variant) is supported as the default target.