[Chicago] DFT calculation libraries

Cyrus Bey cyrusbey at gmail.com
Wed Oct 3 03:15:46 CEST 2012


I'm hardly an authority on the subject and my knowledge of density
functional theory is dated...but in the interest of trying to be helpful:
if they are still using Kohn-Sham equations and if he is just concerned
with calculating the coefficients of the atomic orbitals and the energies
of these orbitals, then he could he either write a program himself to do
the iterative calculations or there is also some Linux software (not all
free) which claim they can do that for you: CP2K, demon2k, Atomistix
ToolKit to name a few. This is to say nothing of generalized gradient
approximation (GGA). As far a visualization is concerned, you're on your
own sorry.
 On Oct 2, 2012 1:07 PM, "sheila miguez" <shekay at pobox.com> wrote:

> Asking for my brother (he's a chem e grad student).
>
> He wants to know what open source software packages exist for DFT
> (density functional theory) calculations.
>
> help a sister out
>
> --
> sheila
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>
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