Zandpack

Demonstration of C60 molecule TD-NEGF calculation using Zandpack.


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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.

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