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I'm particularly interested in studying how temperature affects electronic properties. However, I've been working with Quantum Espresso and its DFT + U functionality, and I'm struggling to understand how to specify the temperature in these calculations.

As far as I know, most Quantum Espresso calculations are run at 0 K. But what if I want to explore the behaviour at, say, room temperature? Are there any built-in methods or functionalities within Quantum Espresso to specify a non-zero temperature for DFT + U calculations?

I've been searching through the documentation and tutorials, but haven't found any clear answers yet. Any insights or guidance from the experienced community would be greatly appreciated!

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  • $\begingroup$ As you mentioned in your question, those calculations of electronic structures are at the ground state, but you can use that ground state calculation to get quasi-particle band structure and band gap at a finite temperature, if you are using QE, then you can use Yambo (yambo-code.eu/wiki/index.php/Electron_Phonon_Coupling), please check a similar question for more details: mattermodeling.stackexchange.com/q/9232/1554 $\endgroup$
    – Jaafar Mehrez
    Commented Jan 24 at 3:07
  • $\begingroup$ it depends on what you exactly want to study. The 0K aspect comes from solving a Hamiltonian, looking for ground-state properties. At any temperature you could argue that an ensemble of states is necessary to properly describe the electronic structure, which is not really "just" DFT anymore. Also for any applied questions, i.e. if you care about what would happens in an experiment, the behavior of your atoms is most relevant. As @JaafarMehrez pointed out, electron phonon coupling would be what you are interested in then. $\endgroup$
    – Jannis Erhard
    Commented Jan 24 at 16:52
  • $\begingroup$ Thank you @JaafarMehrez $\endgroup$
    – Prasad
    Commented Jan 25 at 13:46
  • $\begingroup$ Thank you @JannisErhard, $\endgroup$
    – Prasad
    Commented Jan 25 at 13:46

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