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BigDFT


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OS: Linux, ...

License: Freeware, GPL

Methods: DFT



BigDFT is a DFT massively parallel electronic structure code using a wavelet basis set. It was developed in an European program. Wavelets form a real space basis set distributed on an adaptive mesh (two levels of resolution in our implementation).

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. GTH or HGH pseudopotentials are used to remove the core electrons.

The code BigDFT is available in ABINIT, v5.5, v5.6, v5.7 and v5.8 but can also be downloaded in a standalone version from this website. The Poisson solver can also be downloaded and used independently. The Poisson solver is integrated in ABINIT, octopus and CP2K.

http://inac.cea.fr/L_Sim/BigDFT/



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