Free Software Project
Atomic-scale Simulations

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A list of programs used nowadays for atom-scale simulations has been entered in our database. They can be accessed by topics, see the index below (click on one topics to get the corresponding list). For each topics, we present first the programs available under an open source licence, with some description. For different reasons, we also list programs available under a proprietary licence, although without any description (only a link).

If you want that we include an additional project in this list, just send us the name of the program, a URL, and, in case it is available under an open source licence, a small description. Suggestions of improvement are also welcome.

The initial gathering of codes was performed by X. Gonze and M. Mikami.

WARNING: old versions of some browsers (e.g. Netscape 4.7) might not be able to read correctly this page, or to send correctly the request to the database. In case of problems, please update your browser before contacting us.


  1. Molecular Dynamics/Force Fields
  2. Tight binding
  3. Quantum Chemistry: Hartree Fock/MP/CC/CI
  4. Density Functional
  5. Pseudopotential/Pseudoprojector generators
  6. Quantum Monte Carlo
  7. Many-Body Perturbation Theory (GW, Bethe-Salpether)
  8. Miscellaneous

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