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Electronic transport calculations play an important role in device simulation.

What tools can do electronic transport calculation?

I am familiar with TranSIESTA (a module of SIESTA program) and QuantumATK, (but please feel free to add those as answers to make a complete recommendation list).

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  • $\begingroup$ this should be a community wiki, no answer is correct. Also, perhaps it would be of value if there are certain items that should be there? I.e. open-source, number of terminals, underlying method, etc. $\endgroup$
    – zeroth
    Aug 19 '20 at 10:02
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    $\begingroup$ @zeroth we're trying to stay away from community wikis because their is no benefit (reputation) for answering them. We have instead tried to encourage "one-topic-per-answer" and other guidelines to make open-ended questions more manageable. See some of the posts in meta (e.g. open-ended questions, or the ask-a-moderator chatroom if you have any questions, comments or concerns. I'm sure your feedback could be useful. $\endgroup$
    – Cody Aldaz
    Aug 19 '20 at 14:47
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Nanodcal

Nanodcal is implemented with real space density functional theory (DFT) using the Keldysh nonequilibrium Green’s function formalism (NEGF). It can calculate nonlinear and non-equilibrium quantum transport properties of two-probe open device structures. The software uses linear combination of atomic orbitals (LCAO) to expand physical quantities and atomic cores are defined by norm conserving nonlocal pseudopotentials. It is implemented using MATLAB and computationally intensive parts uses C. A free license allows nanodcal to run on multicore single CPU. For more efficient work, parallel license is required. You can download the free version here

Nanobuild: is a graphics tool that can be used with Nanodcal for building multi-probe atomic structures

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OpenMX

OpenMX is another LCAO code (similar to SIESTA) which is implemented in C. It also implements the NEGF formalism similar to TranSiesta.

It is open source.

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I provide more information about the tools for quantum transport.

KITE

KITE is an open-source Python/C++ software suite for real-space tight-binding (TB) simulations of electronic structure and bulk quantum transport properties of disordered systems scalable to multi-billions of atomic orbitals.

Kwant

Kwant is a free (open source), powerful, and easy to use Python package for numerical calculations on tight-binding models with a strong focus on quantum transport.

Questaal

Questaal is a suite of electronic structure programs. The LMTO-CPA-NEGF module of Questaal can perform the simulation of quantum transport with disorder.

EMTO:

EMTO-CPA is an all-electron density functional theory code based on the Exact Muffin-Tin Orbitals formalism, which can deal with quantum transport problem with the consideration of disorder.

QUANTUM ESPRESSO (QE)

QE is open-source software, which can also do Quantum transport calculation.

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    $\begingroup$ Hi Jack, this question is "one-topic-per-answer" mattermodeling.meta.stackexchange.com/a/126/52. Please edit your answer down to one topic. $\endgroup$
    – Cody Aldaz
    Aug 19 '20 at 14:43
  • $\begingroup$ Hi, Cody Aldaz, all these software I answer can do quantum transport. Is there any problems? $\endgroup$
    – Jack
    Aug 19 '20 at 15:12
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    $\begingroup$ Yes, did you read the meta post? $\endgroup$
    – Cody Aldaz
    Aug 19 '20 at 15:15
  • $\begingroup$ Yes, I will update my answers. $\endgroup$
    – Jack
    Aug 19 '20 at 15:20
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    $\begingroup$ It's a hard choice to make here. I gave Jack a +1 for this useful answer. I would still prefer one software to be described in several sentences or a couple paragraphs (like Thomas's answer to this question) rather than 5 softwares described with only 1 sentence each. $\endgroup$ Aug 19 '20 at 17:34
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TranSIESTA (SIESTA)

TranSIESTA is an LCAO code (similar to OpenMX) which is implemented in fortran. The NEGF methods here allows N>=1 -terminal calculations as well as real space self-energies (for single device/defect calculations).

It is open source.

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