DFT-FE : Density Functional Theory With Finite-Elements

About

DFT-FE is a C++ code for materials modeling from first principles using Kohn-Sham density functional theory, developed by the Computational Materials Physics Group at University of Michigan. It is based on adaptive finite-element discretization that handles all-electron and pseudopotential calculations in the same framework, and incorporates scalable and efficient solvers for the solution of the Kohn-Sham equations. Importantly, DFT-FE can handle general geometries and boundary conditions, including periodic, semi-periodic and non-periodic systems. 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.

Installation instructions

The steps to install the necessary dependencies and DFT-FE itself are described in the Installation section of the DFT-FE manual (compile doc/manual/manual.tex or download the development version manual here).

Running DFT-FE

Instructions on how to run DFT-FE including demo examples can also be found in the Running DFT-FE section of the manual (compile doc/manual/manual.tex or download the development version manual here).

Contributing to DFT-FE

Learn more about contributing to DFT-FE's development here.

More information

• See the official website for information on code capabilities, appropriate referencing of the code, acknowledgements, and news related to DFT-FE.

• See Doxygen generated documentation.

• For questions about DFT-FE, installation, bugs, etc., use the DFT-FE discussion forum.

• For latest news, updates, and release announcements about DFT-FE please send an email to [email protected], and we will add you to our announcement mailing list.

• DFT-FE is primarily based on the deal.II library. If you have particular questions about deal.II, use the deal.II discussion forum.

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

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

• The following people have significantly contributed either in the past or current and advanced DFT-FE's goals: (All the underlying lists are in alphabetical order)

  • Principal developers

    • Dr. Sambit Das (University of Michigan Ann Arbor, USA)
    • Dr. Phani Motamarri (University of Michigan Ann Arbor, USA)

  • Principal developers emeriti

    • Dr. Krishnendu Ghosh (University of Michigan Ann Arbor, USA)
    • Prof. Shiva Rudraraju (University of Wisconsin Madison, USA)

  • Mentor

    • Prof. Vikram Gavini (University of Michigan Ann Arbor, USA)

• A complete list of the many authors that have contributed to DFT-FE can be found at authors.

License

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