BigDFT website
overview
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.
Content
Getting started

Software resources

BigDFT reference papers
 Journal of Chemical Physics, 129 014109 (2008), L. Genovese, A. Neelov, S. Goedecker, T. Deutsch, S. A. Ghasemi, A. Willand, D. Caliste, O. Zilberberg, M. Rayson, A. Bergman and R. Schneider, "Daubechies wavelets as a basis set for density functional pseudopotential calculations". Journal link
 Journal of Chemical Physics, 140 204110 (2014), S. Mohr, L. E. Ratcliff, P. Boulanger, L. Genovese, D. Caliste, T. Deutsch, and S. Goedecker, "Daubechies wavelets for linear scaling density functional theory". Journal link
 Physical Chemistry Chemical Physics, 17 31360 (2015), S. Mohr, L. E. Ratcliff, L. Genovese, D. Caliste, P. Boulanger, S. Goedecker and T. Deutsch S. Mohr, L. E. Ratcliff, P. Boulanger, L. Genovese, D. Caliste, T. Deutsch, "Accurate and efficient linear scaling DFT calculations with universal applicability". Journal link
See also: articles describing BigDFT, articles using BigDFT
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