Tag: #dft

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Preprint reports Kohn‑Sham DFT at 100–200 million atoms and an 11.3M-atom battery interface

An arXiv preprint describes an O(N) Kohn‑Sham DFT method the authors say scaled to 100–200M atoms and matched XPS on an 11.3M-atom battery interface.

#dft, #materials-science, #computational-physics, #batteries