Questions tagged [transport]

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

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13
votes
3answers
202 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 ...
8
votes
4answers
223 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 ...
9
votes
1answer
255 views

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 ...
5
votes
1answer
92 views

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.
17
votes
2answers
116 views

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 ...