Alternative DFT codes and web sites

  1. Introduction
  2. List of quantum chemistry code sites
  3. Other DFT electronic structure sites


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). The principal distinction of items on this list is that I ran across the web site when looking for other things on the web, I had heard of them at some point in the literature, and, at the time I discovered them, the web site appeared to be functioning. 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
    • ATK-DFT – numerical atom-centered basis pseudopotential code (recently acquired by Synopsys-URL will change)
    • CRYSTAL – 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)
  • 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
  • Plane wave and related (real space, wavelet, etc.) methods

Molecular codes (principally)

DFT atomic pseudopotential codes

DFT functionals

  • Ann Mattsson source for AM05
  • Kieron Burke listings of PBE and PBEsol functionals
  • Truhlar group page with information and some source code for Truhlar functionals
  • The Libxc is a library of exchange functionals (LGPL license). Goal is library of xc functionals that can be directly implemented into codes
  • Source code listings various dft functionals (CCLRC Daresbury Laboratory):
    Density functional repository

Other useful sites