Graduate DFT Code for Finite-Temperature Calculations

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Calculating the density of states (DOS) and band structures for metals at finite temperatures can be achieved using DFT by incorporating entropy effects to minimize free energy. Both VASP and ABINIT can apply Fermi-Dirac smearing for a quick approach to finite-temperature modeling. However, a more physically meaningful method is available in ABINIT, particularly from version 7 onwards. Users interested in accurate finite-temperature calculations should refer to the release notes of ABINIT for detailed capabilities. This discussion highlights the importance of selecting the right DFT code for effective finite-temperature electronic structure calculations.
Rod
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I'm interested in calculating density of states (DOS) and band structures for metals in which the electrons have a finite temperature (up to ~ 3 eV).

I've read several papers indicating that the DOS shifts with electron temperature, and that DFT can be used to calculate finite-temperature electronic structures by including entropy effects (i.e., minimizing the free energy).

My question is, which (if any) of the "standard" DFT codes performs such finite-temperature modeling.

Specifically, does either VASP or ABINIT have this capability?

Thanks
 
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A quick and "dirty" way to do this is to apply a Fermi-Dirac smearing. This can be done in VASP , Abinit , and almost any DFT code.

A more physically meaningful approach is implemented in Abinit. Check its release notes starting from version 7 or so.
 

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