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I am in process of learning some simulation codes. There some properties for a material which are input parameters. I want to know if DFT or other related codes can be used to calculate them for any material other than literature data. If there are then I would like to try if they can be done with available resources on my end, so suggestions regarding requirement of computational resources would be highly appreciated.
The properties are as follows

  1. Electron affinity (eV)
  2. Dielectric permittivity
  3. Density of states at CB (cm−3)
  4. Density of states at VB (cm−3)
  5. Electron and Hole thermal velocity
  6. Electron mobility (cm2V−1s−1)
  7. Hole mobility (cm2V−1s−1)
  8. Donor Doping Density (cm−3)
  9. Acceptor Doping Density (cm−3)
  10. Defect Density (cm−3)
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SIESTA

SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA's efficiency stems from the use of a basis set of strictly-localized atomic orbitals. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave methods.

SIESTA is an efficient code that easy work on a laptop (ex. I already calculated the electronic properties of $Au_xAg_{1-x}$ mix with my 12 cores/16GB RAM notebook that fails in a 20 cores/64GB RAM workstation using Quantum Espresso).

From your list, you can calculate the following properties:

  1. Electron affinity (eV)
  2. Dielectric permittivity
  3. Density of states at CB (cm−3)
  4. Density of states at VB (cm−3)

SIESTA project page: https://siesta-project.org/siesta/.
Freely available to download from GitLab: https://gitlab.com/siesta-project/siesta.
A free Graphical User Interface, GUI4dft: https://github.com/sozykinsa/GUI4dft.
A pay GUI, ASAP: https://www.simuneatomistics.com/asap/.

The last three properties: 8. Donor Doping Density (cm−3) 9. Acceptor Doping Density (cm−3) 10. Defect Density (cm−3)

They are experimentally defined during the growth process. One way used to simulate doping/defect is to create supercells with a Special Quasirandom Structures generators like the one included in ATAT package.

Finally, the other properties:
5. Electron and Hole thermal velocity
6. Electron mobility (cm2V−1s−1)
7. Hole mobility (cm2V−1s−1)

are not primarily determine from DFT (til my knowledge), instead, you use DFT to calculate some other properties like effective mass, gap, Fermi energy, and use them in the final calculations.

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  • $\begingroup$ could you let me know how many atoms were there in your $Au_xAg_{1-x}$ system? I only know QE and whenever I have to work with hundred or more atoms, I have to wait in the cluster queue. That's why I am interested to learn if SIESTA can handle ~100 atoms in a 12 cores 16GB RAM notebook? $\endgroup$ Feb 5 at 23:37
  • $\begingroup$ Thankyou so much for your reply. Is all of SIESTA software free? (Asking just for assurance) I have till now only used Quantum espresso and WIEN2k. Will I be able to use it if I try? If you have any idea if QE or Wien2k can be used for the same, please let me know. Thank you for suggesting computational resources, I think these are doable at my end. $\endgroup$ Feb 6 at 3:15
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    $\begingroup$ @AbdulMuhaymin, the $Au_xAg_{1-x}$ had only 12 atoms, but it ate all the workstation resources. My advice to you is: learn SIESTA! And yes, a system of ~100 atoms can be run in a 12 cores 16GB RAM notebook (if they are not rare earth or other atoms that need higher cutoff energy). $\endgroup$
    – Camps
    Feb 6 at 11:20
  • $\begingroup$ @epsilon02fft, yes, all the SIESTA software is free. Just download, compile it and start playing. In general, all the ab initio/DFT codes share a similarity in what they can do, but there are some properties that QE calculate SIESTA doesn't and also, there are some functionals not available in SIESTA that are on the other codes. $\endgroup$
    – Camps
    Feb 6 at 11:23

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