Liquids to compute

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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!

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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. ... e&lang=en&
Matthieu Verstraete
University of Liege, Belgium

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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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