DFT production codes

Periodic codes (principally)

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

All-electron (augmented methods) codes

  • ELK – GPL – FP-LAPW 
  • (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

Local orbital basis codes

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

Molecular codes (principally)

DFT atomic pseudopotential codes

 

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