DFT-FE is a C++ code for material modeling from first principles using Kohn-Sham density functional theory. It is based on adaptive finite-element based methodologies and handles all-electron and pseudopotential calculations in the same framework while accomodating arbitrary boundary conditions. DFT-FE code builds on top of the deal.II library for everything that has to do with finite elements, geometries, meshes, etc., and, through deal.II on p4est for parallel adaptive mesh handling.

The steps to install the necessary dependencies and DFT-FE itself are described in the Installation section of the DFT-FE manual.

Instructions on how to run DFT-FE can also be found in the Running DFT-FE section of the manual.

Learn more about contributing in the Contributing to DFT-FE's development section of the manual.

For more information see:

• The official website.

• DFT-FE authors.

• The current manual.

• Doxygen generated documentation.

• For questions about the source code of DFT-FE, portability, installation, etc., use the DFT-FE development mailing list ([email protected]).

• DFT-FE is primarily based on the deal.II library. If you have particular questions about deal.II, contact the deal.II mailing lists.

• If you have specific questions about DFT-FE that are not suitable for the public and archived mailing lists, you can contact the principal developers and mentors:

  • Phani Motamarri: [email protected]
  • Sambit Das: [email protected]
  • Vikram Gavini: [email protected] (Mentor)

DFT-FE is published under LGPL v2.1 or newer.