[CP2K-user] [CP2K:21410] Re: How to render a system as an ideal gas

[ice ZQing]

Dear Xu,

I recently came across your post on the CP2K mailing list regarding the 
calculation of Helmholtz free energy using first-principles molecular 
dynamics and thermodynamic integration to an ideal gas reference state. I'm 
currently facing a similar challenge and found your question highly 
relevant.

May I ask if you have found a solution or received any suggestions (even 
off-list) since then? I would really appreciate any advice, references, or 
example inputs you might be willing to share.

Thank you very much for your time and consideration!

Best regards,
ice ZQing

On Wednesday, March 27, 2024 at 1:36:37 PM UTC+8 Xu Wang wrote:

> Dear CP2K developers and users:
>
> I want to calculate the Helmholtz free energy of a solid by using first 
> principles molecular dynamics simulations. I plan to utilize the ideal gas 
> as the reference system, and carry out thermodynamic integration from the 
> fully interacting solid to the ideal gas state (Dorner et al., 2018, Phys. 
> Rev. Lett; Rang and Kresse, 2019, Phys. Rev. B):
> [image: TI.png]
>
> Such calculations can be accomplished by mixing force_evals in CP2K. 
> However, I don't have a clue what settings or keywords should be used to 
> render the system as an ideal gas in first principles molecular dynamics 
> simulations. Could anyone offer suggestions or examples? Thank you in 
> advance!
>
> Sincerely,
> Xu
>
>

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