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Old 11-01-2010, 03:53 PM
Yann Pouillon
 
Default Bug#602110: ITP: libxc -- Library of DFT exchange-correlation functionals

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

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* Package name : libxc
Version : 1.0
Upstream Author : Miguel Marques <marques@tddft.org>
* URL : http://www.tddft.org/programs/octopus/wiki/index.php/Libxc
* License : LGPL
Programming Lang: C, Fortran 90
Description : Library of DFT exchange-correlation functionals

Libxc is a library of exchange-correlation functionals. The aim is to
provide a portable, well tested and reliable set of exchange and
correlation functionals that can be used by all the ETSF codes and also
other codes.
..
In libxc you can find different types of functionals: LDA, GGA,
hybrids, mGGA (experimental) and LCA (not working). This functionals
depend on local information, in the sense that the value of the
potential at a given point depends only on the values of the density -
and the gradient of the density and the kinetic energy density, for the
GGA and mGGA cases, or the vorticity for LCA - at a given point.
..
As of today, more than 100 functionals are available for various kinds
of electronic-structure calculations.

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


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