Re: [Avogadro-devel] Using Avogadro in educational process

[Василий А. <v.a...@gm...>]

It's night here, and the first issues are met.

I've created a page http://avogadro.openmolecules.net/wiki/Hydrogen_molecule, 
but I cannot upload any images - there some permission problem.

On Четверг 09 октября 2008 02:19:50 Geoffrey Hutchison wrote:
> On Oct 1, 2008, at 8:42 AM, Василий Астанин wrote:
> > Ok, then I should start workiing on it. I'll use Avogadro wiki, if
> > noone against this idea.
>
> No, in fact, I've wanted to start an "Education" section of the
> Avogadro wiki for exactly this purpose.
>
> > "Killer-app" for us will be _simplest_ simulation of metallic bond - I
> > haven't seen such feature anywhere. We don't need precise results, or
> > "alloy prediction", but simplest simulation of metals (with electron
> > delocalization) etc. will be great.
>
> Hmm. That would need some sort of additional extension. I know of
> several simple quantum chemistry techniques I'm trying to add, but I
> don't know about band structure.
>
> Do you know of a simple tight-binding quantum code? (Or simulation of
> electron gas in a metal?) Certainly we have some support for crystals,
> so it would be nice to have solid-state band simulation as well.
> Suggestions and/or contributions in this direction would be most
> welcome!
>
> Best regards,
> -Geoff

-- 
With best regards,
	Vasily Astanin