DFT Codes and Websites

The following is a list of sites that document various density-functional theory based electronic structure codes, both periodic and molecular, and atomic pseudopotential codes. This list is no way comprehensive, nor makes any representation of what the codes do, beyond the most superficial observations (being predominantly a molecular code vs. being predominantly a periodic code, local orbital vs. plane wave). We welcome suggestions of additions and corrections.

DFT production codes

Periodic codes (principally)

Local orbital basis codes

  • QUEST: SeqQuest – gaussian basis pseudopotential code
  • SIESTA – numerical atom-centered basis pseudopotential code
  • CRYSTAL – CSE – gaussian basis all-electron code
  • FHI-AIMS – (commercial license) full potential, all-electron, numerical orbitals
  • FPLO
  • OpenMX – GPL – numerical atom-centered basis PP code (Ozaki group)

All-electron (augmented methods) codes

    (one branch from the old EXCITING code)
  • EXCITING – FP-LAPW, focus on excited state properties (TDDFT, MBPT)
    [license not apparent on website, probably open source]
    (another branch from the old EXCITING code)
  • FLEUR – “freely available” – FLAPW code
  • RSPt – “Open Source” – FP-LMTO
  • WIEN2k – modest fee – full potential LAPW

Plane wave and related (real space, wavelet, etc.) methods

Molecular codes (principally)

DFT atomic pseudopotential codes