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!
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Joined: Wed Apr 24, 2013 5:48 am

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. ... e&lang=en&
Matthieu Verstraete
University of Liege, Belgium
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Joined: Wed Aug 19, 2009 12:01 pm

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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