14 votes

Is there a (free) GUI to setup transport calculations using SIESTA?

They do not have an easy interface, however, there are some tutorials and examples that can be used, you can use as an input parameter: github.com/siesta-project/tutorials. The input file is in .fdf,...
Denner Ferreira's user avatar
13 votes

Is there a (free) GUI to setup transport calculations using SIESTA?

This is not the exact response to your question, but I would like to present a very good youtube channel QuantumNerd. Its content is vast and interesting, concerning materials simulation. Recently, he ...
Anibal Bezerra's user avatar
7 votes
Accepted

Which energy should I consider while trying to analyse the variation in transport coefficients with temperature?

The general answer to your question is that it depends on what scientific question you are wanting to answer. However, since you're interested in thermoelectric properties, the material you're ...
Phil Hasnip's user avatar
  • 7,012
7 votes

Is there a (free) GUI to setup transport calculations using SIESTA?

GUI4dft - A SIESTA oriented GUI GUI4dft is a new Graphical User Interface for Density Functional Theory for users of SIESTA. GUI4dft is written in Python language, falls under an MIT license and is ...
Thomas's user avatar
  • 8,952
7 votes

How to simulate atomic scattering from solid walls at finite temperature for a particles in a box simulation?

Whatever scattering mechanism you choose must respect detailed balance in equilibrium: on average, the number of particles hitting a patch of the wall at a given angle and velocity must equal the ...
lnmaurer's user avatar
  • 171
7 votes

Tools for electronic transport calculations

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 ...
Thomas's user avatar
  • 8,952
6 votes

Tools for electronic transport calculations

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 ...
nickpapior's user avatar
  • 3,129
6 votes

Tools for electronic transport calculations

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.
nickpapior's user avatar
  • 3,129
6 votes
Accepted

How is SIESTA and TranSIESTA different from plane wave DFT codes?

Siesta relies on the LCAO method which is different from the plane wave (PW) formalism encountered in the VASP and QE codes. A noteworthy difference between the two types of methods is the convergence ...
nickpapior's user avatar
  • 3,129
5 votes
Accepted

Meaning of Kronecker Product in Transport Theory behind BoltzTrap2

Yes, that operation yields a matrix result. The charge conductivity $\sigma$ is also a matrix (often called the conductivity tensor) so the equation looks correct. It may be clearer if written out ...
Anyon's user avatar
  • 4,741
5 votes

How to simulate atomic scattering from solid walls at finite temperature for a particles in a box simulation?

Since no one has responded with expertise, I'll attempt a speculative answer here. To my mind, the simplest model of the atoms on the surface of the walls would be an ensemble of independent ...
taciteloquence's user avatar
5 votes

Tools for electronic transport calculations

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 ...
Jack's user avatar
  • 14.9k
4 votes

TBT Transiesta Calculation error

I will quote the manual. :) It is extremely important that the electrodes only interact with one neighboring supercell due to the self-energy calculation 1, TranSiesta will print out a block as this (...
3 votes

What are differences between Mott and Anderson transitions?

These transitions are not intuitive, so it not easy to explain. Simply, if you know the Bloch theorem well as a basis to describe approximately the solutions in a periodic system, you can understand ...
M06-2x's user avatar
  • 896
3 votes

How to set the different left and right electrodes of transiesta?

In the examples that you saw for 2 electrodes, the input files probably had a block like the following where you list the electrodes in your system: ...
Pol Febrer's user avatar
3 votes

Transiesta warning (Error on inverting X6/C7 with error: 1)

Inversion errors in TranSiesta happens when the system has 0's in the diagonal of the matrices. In this case the error either stems from a call to: ...
nickpapior's user avatar
  • 3,129
3 votes
Accepted

The Dynamic Constant Matrix for the Green Function in the Thermal Conductance Calculation

For phonon transport the Green function formalism is largely equivalent as for electrons. The primary change is that: $$ \begin{aligned} \mathbf H &\to \mathbf D \\ \mathbf S &\to \mathbf I \\ ...
nickpapior's user avatar
  • 3,129
2 votes

Conductivity Computations of Molecular Wires

I strongly suggest that you start from simple calculations instead going directly for transport calculations. Transport calculation in SIESTA are tricky: you have to define the electrodes, the main ...
Camps's user avatar
  • 22.9k
1 vote

Gate potential wiith siesta/transiesta

"But there is no explanation regarding the details of each parameter, for example, the origin of the spanning vector... " Nick Papior's comment implied that enough information was provided ...
Nike Dattani's user avatar
  • 34.6k
1 vote

Error in TranSIESTA: "The electrode down-folding region is 0 in the device region"

OP: "Thanks for your follow-up; I've found the answer, so I'm no longer in need of assistance." If anyone including the OP wants to write an answer, let me know in a comment and I'll ...

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