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A DFT Code for Finite-Temperature Calculations

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  1. May 8, 2017 #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
     
  2. jcsd
  3. May 14, 2017 #2
    Thanks for the thread! This is an automated courtesy bump. Sorry you aren't generating responses at the moment. Do you have any further information, come to any new conclusions or is it possible to reword the post? The more details the better.
     
  4. May 15, 2017 #3
    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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