Alternative DFT codes and web sites

1. Introduction
2. List of quantum chemistry code sites
   • Periodic
   • Molecular
   • Pseudopotentials/ECP/PAW
   • Functionals
3. Other DFT electronic structure sites

Introduction

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
  • VASP
  • CASTEP
  • CPMD
  • ABINIT – GPL
  • BigDFT – GPL – wavelets
  • Quantum-Espresso (formerly PWscf) – GPL
  • PEtot – GPL
  • DACAPO – GPL
  • Socorro – GPL
  • JDFTx formerly known as DFT++ – GPL
  • Paratec
  • PARSEC – GPL – real space, pseudopotential
  • CP2K – GPL (mixed basis DFT)
  • GPAW – GPL – real-space multigrid PAW code
  • SPHINX
  • QBOX – GPL – plane wave pseudopotential, large parallel

Molecular codes (principally)

• Gaussian.com (unless, of course, you have been “banned”)
• NWChem
• Octopus – GPL – real space TDDFT code
• DMol³ – Accelrys Materials Studio
• Jaguar – Schrodinger, Inc.
• GAMESS or GAMESS-UK
• QCHEM
• NRLMOL
• MondoSCF (no license info, but appears “free”)
• ADF – SCM
• deMon
• CADPAC – The Cambridge Analytic Derivatives Package
• PYQUANTE – GPL – python-based development toolset for DFT/HF
• TURBOMOLE – DFT and HF for large molecular systems

DFT atomic pseudopotential codes

• fhi98PP pseudopotential program
  This is a well engineered, freely available package to generate pseudopotentials of either the Hamann form or the Troullier/Martins form. It is the code we use for generating new pseudopotentials for Quest.
• Paolo Giannozzi’s Notes on pseudopotential generation
  A wide-ranging discussion of practical issues that go into constructing pseudopotentials.
• Martin Fuch’s Notes on using fhi98pp to generate PP for plane wave codes
  This contains a particularly good (i.e. useful) discussion of detecting/avoiding ghost states with separable (Kleinman-Bylander) PP.
• OPIUM
  Open Source/GPL package which can write norm-conserving pseudopotentials for a number of DFT programs including ABINIT, PWSCF and CASTEP. Potentials can be constructed using the Troullier-Martins or RRKJ/Optimized approach.
• APE – Atomic Pseudopotential Engine
  A recently released GPL pseudopotential generator, generating PP in Hamann and Troullier-Martins forms, for SIESTA, Octopus, ABINIT, and PWscf codes.
• David Vanderbilt USPP
• ATOMPAW – PAW pseudopotential generation code (Natalie Holzwarth)
• Virtual Vault for PP
  NNIN reference page for pseudopotentials

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

• Sandia DFT site:
  dft.sandia.gov
• A valuable resource for crystal lattice structures, at a temporary home while the navy/NRL gets its web presence reestablished.
• Richard Martin’s (nascent) site for electronic structure methods
  electronicstructure.org
• Lists of useful references:
  Memorandum of electronic structure calculations and related studies (English edition)