Liquids to compute

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Serge
Posts: 25
Joined: Wed Apr 24, 2013 5:48 am

Liquids to compute

Post by Serge » Wed Mar 11, 2015 2:59 pm

Hello, All!

Based on the functional density theory, the Abinit is able to make calculations of solids.
Is it planned to extend the abilities of the program to compute liquids?

Best regards!
Serge.

mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

Re: Liquids to compute

Post by mverstra » Sat May 20, 2017 12:25 am

You can do the same as any other DFT code: a big box of atoms in MD at the right temperature will be liquid. See the book by Allen and Tildesley and do some bibliography before diving into a lot of big calculations, though. Size convergence is quite tough.

https://global.oup.com/academic/product ... e&lang=en&
Matthieu Verstraete
University of Liege, Belgium

ckande
Posts: 1
Joined: Wed Oct 25, 2017 7:15 pm

Re: Liquids to compute

Post by ckande » Wed Oct 25, 2017 7:19 pm

Hi Mathhieu, what do you mean by size convergence?

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