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Old 11-01-2010, 02:31 PM
Yann Pouillon
 
Default Bug#602096: ITP: bigdft -- Wavelet-based electronic-structure calculations

Package: wnpp
Severity: wishlist
Owner: Yann Pouillon <yann.pouillon@gmail.com>

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* Package name : bigdft
Version : 1.4
Upstream Author : Damien Caliste <damien.caliste@cea.fr>
* URL : http://inac.cea.fr/L_Sim/BigDFT/
* License : GPL
Programming Lang: C, Fortran 90
Description : Wavelet-based electronic-structure calculations

BigDFT is a DFT-based massively parallel electronic structure code using
a wavelet basis set. Wavelets constitute a real space basis set
distributed on an adaptive mesh (two levels of resolution in our
implementation).
..
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. GTH or HGH pseudopotentials are used to
remove the core electrons.
..
The Poisson solver is also integrated in ABINIT, OCTOPUS and CP2K.

This package will be part of the Debian Science nanoscale-physics
metapackage.


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