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DFT codes like Siesta, QuantumATK, Questaal, and Smeagol having localized basis sets have NEGF implementations available. But not in plane wave codes like VASP and Quantum Espresso. Why is it so?

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    $\begingroup$ I'm interested! $\endgroup$ May 5, 2020 at 4:03
  • $\begingroup$ Do you mean GW-type or RPA-type post DFT calculation? I believe both GW-type and RPA-type can be understood from NEGF. $\endgroup$ May 5, 2020 at 17:25
  • $\begingroup$ I just keep thinking the huge type of hardware resources QE will need to do transport calculations using plane-waves. $\endgroup$
    – Camps
    May 12, 2020 at 16:58
  • $\begingroup$ I think this is answered, could you mark it answered? $\endgroup$
    – nickpapior
    Nov 11, 2020 at 9:46

1 Answer 1

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I quote from Derek Stewart that gave the answer here:

Since VASP relies on a non-localized basis set (plane waves), it is not possible to implement a non-equilibrium Green's function approach directly. The NEGF approach can be easily expressed using a localized basis set where you can define local Hamiltonians and local Green's Functions. In the transmission function for a device with N layers, you have terms, $G^R_{1N}$ and $G^{A}_{N1}$, which you can think of as a measure of the ability for electrons to travel between layer 1 to layer N. This spatial information falls out naturally with a localized basis set. This is why codes like Siesta, QuantumATK, Questaal, and Smeagol all use localized basis sets for their NEGF codes.

For plane wave codes like VASP, you have two options for calculating electronic transport. You can calculate the zero bias transmission of electrons using the scattering approach of Choi and Ihm (Phys. Rev. B, 59, 2267, 1999). Smogunov and Dal Corso did a nice job implementing this in the PWCOND code for Quantum Espresso (see Phys. Rev. B, 70, 045417 (2014)). However, I am not sure if this approach can be used at finite bias. The other route is to run the plane wave calculation and then map your results to a localized basis set using Wannier functions or some other tight-binding representation. This is done in the code WanT. However, with this route, you are always stuck with a two step process and you have to be careful that your mapping to the localized basis set is correct. So in the end, you may be better off going with a localized basis code for your transport calculations.

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  • $\begingroup$ Since this is someone else's answer, maybe just put a link to it, in a comment? $\endgroup$ May 5, 2020 at 4:50
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    $\begingroup$ @NikeDattani Link of original answer? I think it's in there already: "I quote from Derek Stewart that gave the answer here:" $\endgroup$ May 5, 2020 at 4:51
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    $\begingroup$ Exactly, I saw that. What I meant is perhaps to delete the answer and write a comment with a link to that same page. Because, this is not really your answer ;) $\endgroup$ May 5, 2020 at 4:53
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    $\begingroup$ Since the answer is quoted, I think it is perfectly fine to have the answer duplicated. It is clearly stated it isn't a product of the answerer ;) $\endgroup$
    – nickpapior
    Aug 18, 2020 at 8:00
  • $\begingroup$ Please also note the reference in this answer: mattermodeling.stackexchange.com/a/2018/887, note that using wavefunction matching at the boundaries they are able to do transport (NEGF-like) using plane-waves. $\endgroup$
    – nickpapior
    Aug 30, 2021 at 6:01

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