# Questions tagged [transport]

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

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### Calculation of spin-seebeck coefficient

I have been working with the calculation of transport properties of ferromagnets using the BoltzTraP2 package. I have managed to compute Seebeck coefficient, electrical conductivity, and power factor ...
• 71
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### Green Kubo Relation

I am calculating viscosity of WCA fluid using the Green Kubo relation. I am also following the paper of Zhang et al. for the Time decomposition method https://doi.org/10.1021/acs.jctc.5b00351 where, ...
45 views

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### TBtrans/Transiesta, error: "connectivity is not perfect"

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 , ...
• 369
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### What are differences between Mott and Anderson transitions?

Can anyone please explain the differences between Anderson and Mott insulator-metal transition? I found some information in the book named "The_Physics_of_Amorphous_Solids".
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### 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. āBoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients.ā ...
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### 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 ...
• 1,615
330 views

### 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 ...
• 4,516
883 views

### 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 ...
• 23.7k
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### 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 ...
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### 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.
638 views

### 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 ...
• 23.7k