DFT Code for Finite-Temperature Calculations

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SUMMARY

The discussion focuses on the capability of Density Functional Theory (DFT) codes, specifically VASP and ABINIT, to perform finite-temperature calculations for density of states (DOS) and band structures in metals. It is established that 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, which incorporates entropy effects by minimizing free energy.

PREREQUISITES
  • Understanding of Density Functional Theory (DFT)
  • Familiarity with VASP (Vienna Ab-initio Simulation Package)
  • Knowledge of ABINIT software for electronic structure calculations
  • Concept of Fermi-Dirac statistics in thermodynamics
NEXT STEPS
  • Research the implementation of finite-temperature DFT in ABINIT, focusing on release notes from version 7
  • Explore the application of Fermi-Dirac smearing in VASP for DOS calculations
  • Investigate the effects of electron temperature on band structures in metals
  • Learn about entropy effects in DFT calculations and their impact on free energy minimization
USEFUL FOR

Researchers and practitioners in computational materials science, particularly those focused on electronic structure calculations and finite-temperature effects in metals.

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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