Questions tagged [transport]

Questions related to transport phenomena (e.g. charge transfer, heat conduction, molecular diffusion).

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5 votes
1 answer

TBT Transiesta Calculation error

I have a problem with a Transiesta calculation, I could not get the transmission (TBT calculation) as well DOS and current. I perform the I-V for graphene nanoribbons (electrode containing 20 atom , ...
4 votes
0 answers

What are differences between Mott and Anderson transitions?

Can anyone please explain the differences between Anderson and Mott insulator-metal transition?
  • 1,803
6 votes
1 answer

Meaning of Kronecker Product in Transport Theory behind BoltzTrap2

I am somewhat confused by the use of a Kronecker Product in Madsen, Georg K. H. et al. “BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients.” ...
  • 634
6 votes
0 answers

Value of density of state effective mass and transport effective mass to calculate conductivity [closed]

How can density of state effective mass and transport effective mass can be defined to calculate conductivity for a cubic system with parabolic but anisotropic dispersion relation? What will be the ...
  • 1,525
9 votes
1 answer

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

I am using the BolzTraP code [I'm completely new to this code] to calculate the thermo-electric coefficients as per this tutorial. And the output file obtained from BoltzTraP is given below. The ...
  • 4,278
10 votes
4 answers

Tools for electronic transport calculations

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 ...
  • 19.3k
9 votes
1 answer

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

This question is complementary to a previous question. I have experience with the plane-wave DFT codes VASP and Quantum ESPRESSO. I would like to try SIESTA for the main purpose of using TranSIESTA ...
  • 8,432
6 votes
1 answer

Conductivity Computations of Molecular Wires [closed]

I am interested to compute the conductivity properties of some molecular organic wires in SIESTA. Since I am new in SIESTA, I would appreciate a guide for beginners to this field.
14 votes
3 answers

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

I am very interested in doing transport calculation with SIESTA. My problem is that it is a little hard for me to understand and setup the input files to be used with TranSIESTA (the module that do ...
  • 19.3k
17 votes
2 answers

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

I'm not sure if this will be considered on-topic, let's see what happens. I've asked this previously in Physics SE and it was closed as needing focus. It is now past 30 days and too late to consider ...
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