DFT codes and web sites Sandia Home


Periodic | Molecular | Pseudopotentials/ECP/PAW

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



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Send questions and comments to: Peter Schultz at paschul@sandia.gov
Last updated: January 22, 2014