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.

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    $\begingroup$ Welcome to the site! I worry this might be a little too broad of a question at the moment; you could (and people have) written entire books on modeling transport properties. Could you narrow down a little what you are hoping to learn? Perhaps a particular problem you have encounter while trying to use SIESTA? $\endgroup$ – Tyberius Jun 17 '20 at 21:18
  • $\begingroup$ @Tyberius The user has not logged in since the day they asked the question. Also there is now an upvoted answer which gives links to multiple tutorials, which I would say is a valid answer to the question. Should we vote to re-open? I'm still not confident that I know the precise reason for "closing" a question. CoC violations should be deleted, and questions that are so off-topic that they'll never get an answer from this community, can maybe be closed so that not being answered doesn't affect our answer ratio, but here there is 1 answer and therefore others might give better answers. $\endgroup$ – Nike Dattani Jun 28 '20 at 21:17
  • $\begingroup$ @NikeDattani I wouldn't be opposed to seeing it reopened if the question is cleaned up a bit, but I would rather not open it up unilaterally before any fixes have been made. I'd rather see someone edit the question and enough people vote to reopen it. Realistically, I think we could have a number of future questions that focus on a similar topic, but more narrowly. In terms of addressing this particular post, I'm hoping to put together a central resource post soon now that I can lock posts and the new site name is official. $\endgroup$ – Tyberius Jun 28 '20 at 21:27
  • $\begingroup$ @Tyberius yes I was not suggesting to open it uni-laterally, I was suggesting that that I would vote to re-open and hopefully 4 others would too. I suppose you're the wrong one to suggest this to because if you vote to re-open it automatically gets opened? $\endgroup$ – Nike Dattani Jun 28 '20 at 21:30
  • $\begingroup$ @NikeDattani that was my issue. I think it's more important that the original people who closed it think it is improved, so it doesn't wind up just getting closed again. $\endgroup$ – Tyberius Jun 28 '20 at 21:36

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 region, run optimization calculations for each one, match all of them and finally, do the transport calculation.

In the SIESTA page, you can find links for different tutorials:

  • $\begingroup$ Perhaps add this to the list: github.com/zerothi/ts-tbt-sisl-tutorial, this should replace the 2nd item you have (the same tutorial, but extended and updated). disclaimer, I am the author of those tutorials and the TranSiesta part. $\endgroup$ – zeroth Aug 18 '20 at 7:34

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