| Developer(s) | Commissariat à l'énergie atomique, Basel University |
|---|---|
| Stable release | 1.9.4
|
| Repository | |
| Available in | Fortran |
| License | GNU GPL v2 |
| Website | bigdft |
BigDFT is a free software package for physicists and chemists, distributed under the GNU General Public License, whose main program allows the total energy, charge density, and electronic structure of systems made of electrons and nuclei (molecules and periodic/crystalline solids) to be calculated within density functional theory (DFT), using pseudopotentials, and a wavelet basis.[1]
- ^ Genovese, Luigi; Neelov, Alexey; Goedecker, Stefan; Deutsch, Thierry; Ghasemi, Seyed Alireza; Willand, Alexander; Caliste, Damien; Zilberberg, Oded; Rayson, Mark; Bergman, Anders; Schneider, Reinhold (2008-07-07). "Daubechies wavelets as a basis set for density functional pseudopotential calculations". The Journal of Chemical Physics. 129 (1): 014109. arXiv:0804.2583. Bibcode:2008JChPh.129a4109G. doi:10.1063/1.2949547. ISSN 0021-9606. PMID 18624472. S2CID 1308463.