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S. H. Ju

The number of atoms simulated in the tool

Hi, Recently I’m learning about the green’s function. I’m very interested in the simulation of 1D atomic chain. If the number of device atoms is set as 3, then how many atoms in total is concluded in the simulation? Is only the very first atom of the left contact and the first atom of the right contact that couple the device need to be added in the simulation? And no other contact atom is needed? I’m looking forward to receive your reply. Best Wishes! Ju

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    Timothy S Fisher

    Thanks for the question, The contacts are treated as semi-infinite in theory, but in practice, the number of atoms must be truncated computationally. This number is chosen based on a conservative convergence criterion, so that in effect the contacts behave as if they are semi-infinite.

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