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I understand that it's possible to calculate the Gibbs free energy of a system ab initio, see for example: How can we calculate the Gibbs free energy from first principles?

I'm wondering how I can do it for a simple solid in Quantum ESPRESSO?

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  • $\begingroup$ Related: mattermodeling.stackexchange.com/questions/6455/… $\endgroup$
    – Tyberius
    Jan 7, 2022 at 20:41
  • $\begingroup$ @Tyberius Could it be considered a duplicate, since calculating the energy for a reaction is usually (or always?) done by calculating multiple single-point energies (for example, for reactants and products)? $\endgroup$ Jan 7, 2022 at 20:44
  • $\begingroup$ @NikeDattani I would probably say that its close enough to be a duplicate. Paulie, if you think this other question doesn't address your concern, edit this one to explain what differentiates the two. If you are looking for a more detailed answer, I would say to add a bounty saying as such to this other question or if its just a minor addition, comment on the existing answer. Otherwise, I can close this as a duplicate to redirect other users to that question. $\endgroup$
    – Tyberius
    Jan 7, 2022 at 21:09
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    $\begingroup$ Thanks for changing your question. It would be more highly upvoted and receive more close votes if you tell us what research you've already done on your own to try to answer the question by yourself (for example, how do you know Quantum ESPRESSO can even do this? and what does the Quantum ESPRESSO manual say about it)? $\endgroup$ Jan 7, 2022 at 21:36
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    $\begingroup$ there is also external software based on phonon that can calculate the gibbs energy from the energy calculated in QE. I forget its name though... it has "gibbs" in the name though. Another software, Phonopy, may be helpful. here is the paper sciencedirect.com/science/article/pii/S1359646215003127 $\endgroup$
    – B. Kelly
    Jan 8, 2022 at 1:21

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