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I am separately learning about DFT modelling of materials using Quantum ESPRESSO (QE), and the theory of plasma-material interactions (PMI). This made me wonder: Is there any way to model PMI using DFT even if it's a crude model?

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  • $\begingroup$ +1. My understanding is that Quantum ESPRESSO is not designed to simulate "plasma". Can you make this question more focused by specifying a particular PMI? Sometimes interactions can be modeled in electronic structure software as an external Hamiltonian interacting with the Hamiltonian of primary interest. Perhaps you can be more specific. $\endgroup$ Jun 28, 2021 at 0:03

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