DFT Code for Finite-Temperature Calculations

In summary, there are two ways to calculate finite-temperature electronic structures using DFT: applying a Fermi-Dirac smearing or using the more physically meaningful approach implemented in Abinit. These methods can be applied in various DFT codes, including VASP and ABINIT. However, ABINIT has a specific capability for finite-temperature modeling starting from version 7.
  • #1
Rod
1
0
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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  • #2
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.
 

1. What is DFT code for finite-temperature calculations?

DFT code for finite-temperature calculations is a computational method used in condensed matter physics and materials science to study the electronic structure of materials at non-zero temperatures.

2. How does DFT code for finite-temperature calculations differ from traditional DFT methods?

DFT code for finite-temperature calculations takes into account the effects of temperature on the electronic structure of materials, while traditional DFT methods assume a temperature of absolute zero.

3. What are the advantages of using DFT code for finite-temperature calculations?

Using DFT code for finite-temperature calculations allows for a more accurate representation of materials at realistic temperatures, as well as the ability to study temperature-dependent phenomena such as phase transitions and thermal properties.

4. Can DFT code for finite-temperature calculations be applied to all materials?

Yes, DFT code for finite-temperature calculations can be applied to a wide range of materials, including metals, semiconductors, and insulators.

5. Are there any limitations to using DFT code for finite-temperature calculations?

One limitation of DFT code for finite-temperature calculations is the assumption of thermal equilibrium, which may not hold for certain systems. Additionally, the accuracy of the results may depend on the specific functional and approximations used in the calculations.

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