A fast and precise DFT wavelet code

Difference between revisions of "BigDFT website"

A fast and precise DFT wavelet code
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(Getting started)
 
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* [[BigDFT Benchs| Benchmarks of code runs]]
 
* [[BigDFT Benchs| Benchmarks of code runs]]
 
* [[Presenting BigDFT]]: conferences and workshop slides.
 
* [[Presenting BigDFT]]: conferences and workshop slides.
 +
* [[Frequently Encountered Problems]]: Frequently Encountered Problems.
 
* [[The Solver Package |The Electrostatic Solver used in BigDFT]]
 
* [[The Solver Package |The Electrostatic Solver used in BigDFT]]
 
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Latest revision as of 14:25, 2 April 2019

[edit] 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.

[edit] Content

[edit] Getting started

Manual.svg

[edit] Software resources

[edit] BigDFT suite reference papers

[edit] Cubic and linear scaling DFT

Pen.svg

[edit] Additional capabilities

[edit] Structure and Pathway Prediction

[edit] Geometry Optimizer

[edit] 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

[edit] Other

See also: articles describing BigDFT, articles using BigDFT

[edit] Notice

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