[CP2K-user] [CP2K:20073] How to render a system as an ideal gas

[Xu Wang]

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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