Liquids to compute

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Liquids to compute

Postby Serge » Wed Mar 11, 2015 3:59 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.
Serge
 
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Re: Liquids to compute

Postby 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
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Re: Liquids to compute

Postby ckande » Wed Oct 25, 2017 7:19 pm

Hi Mathhieu, what do you mean by size convergence?
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