- #1
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
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