DFT-FE is a C++ code for materials modeling from first principles using Kohn-Sham density functional theory. 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.
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 to DFT-FE's development here.
For more information see:
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The official website.
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The current manual.
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Doxygen generated documentation.
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For questions about DFT-FE, installation, bugs, etc., use the DFT-FE mailing list. To subscribe to the mailing list, please send an email to [email protected] and we will add you to the list.
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DFT-FE is primarily based on the deal.II library. If you have particular questions about deal.II, contact the deal.II mailing lists.
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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)
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The following people have significantly contributed either in the past or current and advanced DFT-FE's goals:
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Principal developers
- Sambit Das (University of Michigan, USA)
- Phani Motamarri (University of Michigan, USA)
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Principal developers emeriti
- Krishnendu Ghosh (University of Michigan, USA)
- Shiva Rudraraju (University of Wisconsin Madison, USA)
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A complete list of the many authors that have contributed to DFT-FE can be found at authors.
DFT-FE is published under LGPL v2.1 or newer.