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most citedApproximations of the Iterative Stockholder Analysis scheme using exponential basis functions

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physics.chem-ph2025

A symmetry-preserving and transferable representation for learning the Kohn-Sham density matrix

Liwei Zhang, Patrizia Mazzeo, Michele Nottoli +3

The Kohn-Sham (KS) density matrix is one of the most essential properties in KS density functional theory (DFT), from which many other physical properties of interest can be derive…