Dear Colleagues, I am writing to bring to your attention the open source beta release of DFT-FE. DFT-FE is a real-space density functional theory code based on adaptive finite-element basis (using the deal.II framework) for ground-state pseudopotential and all-electron calculations (including geometry relaxation). The code can handle non-periodic, semi-periodic and periodic geometries. For pseudopotential calculations, the code works with norm-conserving ONCV and Troullier-Martins (Kleinman-Bylander form) pseudopotentials. We anticipate 50,000-100,000 electron pseudopotential DFT calculations are accessible using this code (at accuracy levels of ~1meV/atom in energies and ~1meV/Bohr in forces). The scalability of the code has been tested on Stampede (up to 128,000 cores), Comet and Cori computing clusters.
The website for DFT-FE code is: http://sites.google.com/umich.edu/dftfe/home <https://urldefense.proofpoint.com/v2/url?u=http-3A__sites.google.com_umich.edu_dftfe_home&d=DwMFaQ&c=ODFT-G5SujMiGrKuoJJjVg&r=KkOrCga5IcWjxrpeTIn1nmQG6jJSnwzdZwfNniMeeCc&m=ujAwy7aPjuqyxFBJxd3PNElPbDPjQkT8ZsyhyzNeAuc&s=K2NdduG6M0Y6-nPKP-_-T33x2XDmX90y-BwbBbjNl9s&e=> The GitHub repository for the DFT-FE code is: https://github.com/dftfeDevelopers/dftfe <https://urldefense.proofpoint.com/v2/url?u=https-3A__github.com_dftfeDevelopers_dftfe&d=DwMFaQ&c=ODFT-G5SujMiGrKuoJJjVg&r=KkOrCga5IcWjxrpeTIn1nmQG6jJSnwzdZwfNniMeeCc&m=ujAwy7aPjuqyxFBJxd3PNElPbDPjQkT8ZsyhyzNeAuc&s=XhfPjiRXskB-aiDrNvZxWfOFnaqhD3NyaFyT6toI6RA&e=> I wanted to share this release with you, which would not have been possible without the deal.II framework. In this regard, I would like to thank all the deal.II developers. We anticipate the future versions of DFT-FE will have more features and expanded capabilities, and we will continue to rely heavily on deal.II. Sincerely, Vikram Gavini (on behalf of DFT-FE authors <https://github.com/dftfeDevelopers/dftfe/blob/release/authors>) Vikram Gavini Associate Professor of Mechanical Engineering Associate Professor of Materials Science and Engineering University of Michigan, Ann Arbor Ph - (734) 763 9685 http://www-personal.umich.edu/~vikramg/index.html -- The deal.II project is located at http://www.dealii.org/ For mailing list/forum options, see https://groups.google.com/d/forum/dealii?hl=en --- You received this message because you are subscribed to the Google Groups "deal.II User Group" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. For more options, visit https://groups.google.com/d/optout.
