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15 sept 2018 · Our goal is to write our own Kohn Sham (KS) density functional theory (DFT) code A full-featured DFT code is very complex, so we limit our

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Keywords: Python, Numpy, MPI, Density-functional theory 1 Introduction Electronic structure calculations are widely used theoretical tool for investigating

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[PDF] [PDF] Write a simple 1D DFT code in Python