HPCBIOS_2012-80: Common Set of DFT codes


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


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 - 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