Zandpack

A tutorial on how to do a time-dependent calculation with a Hubbard U on a zgnr nanoribbon with a section cut out. You can find this tutorial in the Zandpack/examples/Hubbard folder. Please note there were some technical problems with the video recording, so please excuse this. You can with advantage run the same steps along side the video if you want to. For more information go to the github repo https://github.com/AleksBL/Zandpack. This repo contains more tutorials and examples.

Basic program structure

SCF Dir=$PWD file=TDHub

In this short demonstration we take a look at running a simple calculation involving a C60 molecule in between two gold chain electrodes. The initial electronic structure is obtained using TranSIESTA+TBtrans. This video demonstrates the workflow, without going into the details of the code. For more information go to the github repo https://github.com/AleksBL/Zandpack. This repo contains more tutorials and examples. Keep in mind the calculation is crude, and is only for demonstrational purposes. The response of the electrons is not included at all, and a the pole expansions (A key pillar for this method) is quite crude in order to make it run on a laptop. Even then this is a 240 orbital calculation with a reasonable description of the electrode spectral function, and it runs on a 8 year old laptop with 16GB RAM.