A fast and precise DFT wavelet code

Difference between revisions of "BigDFT website"

A fast and precise DFT wavelet code
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* [//www.bigdft.org/devel-doc Developer documentation]:
 
* [//www.bigdft.org/devel-doc Developer documentation]:
 
** Low-level <tt>[[flib]]</tt> toolbox description and [[code internal objects]].
 
** Low-level <tt>[[flib]]</tt> toolbox description and [[code internal objects]].
* [[The Solver Package |The Electrostatic Solver used in BigDFT]]
 
 
** Using the [[test farm]].
 
** Using the [[test farm]].
 
** Willing to contribute? Take a look at our [[Coding Rules]], which are under definition for future developments.
 
** Willing to contribute? Take a look at our [[Coding Rules]], which are under definition for future developments.

Revision as of 15:10, 22 February 2019

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

Notice

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