A fast and precise DFT wavelet code

BigDFT website

A fast and precise DFT wavelet code
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BigDFT is a DFT massively parallel electronic structure code (GPL license) using a wavelet basis set. Wavelets form a real space basis set distributed on an adaptive mesh (two levels of resolution in our implementation). GTH or HGH pseudopotentials are used to remove the core electrons. Thanks to our Poisson solver based on a Green function formalism, periodic systems, surfaces and isolated systems can be simulated with the proper boundary conditions.


Getting started


Software resources

  • BigDFT is a GPLv2 software, written by several people (see this video) and is a code of the Max Centre of Excellence project
  • The code is hosted on gitlab.
    • To download BigDFT, visit gitlab for the most up to date version. An older version is also available via the Download button.
    • Report bugs or see open issues here.
  • Contribute:
    • Branch the latest version with

git clone https://gitlab.com/l_sim/bigdft-suite.git.

BigDFT suite reference papers

Cubic and linear scaling DFT


Additional capabilities

Structure and Pathway Prediction

Geometry Optimizer


  • The Journal of Chemical Physics, 138 104109 (2013), Alex Willand, Yaroslav O. Kvashnin, Luigi Genovese, Álvaro Vázquez-Mayagoitia, Arpan Krishna Deb, Ali Sadeghi, Thierry Deutsch, and Stefan Goedecker ,"Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations ". Journal link


See also: articles describing BigDFT, articles using BigDFT


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