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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…
physics.chem-ph2023★ 1 cited
Electronic excited states from physically-constrained machine learning
Edoardo Cignoni, Divya Suman, Jigyasa Nigam +3
Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be…