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

Other useful sites

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Send questions and comments to: Peter Schultz at paschul@sandia.gov
Last updated: December 18, 2017