A fast and precise DFT wavelet code

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A fast and precise DFT wavelet code
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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

Manual.svg

Software resources

BigDFT suite reference papers

Cubic and linear scaling DFT

Pen.svg

Additional capabilities

Structure and Pathway Prediction

Geometry Optimizer

Pseudopotentials

  • 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

Other

See also: articles describing BigDFT, articles using BigDFT

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