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Electronic-structure properties from atom-centered predictions of the electron density. (arXiv:2206.14087v1 [physics.chem-ph])
June 29, 2022, 1:11 a.m. | Andrea Grisafi, Alan M. Lewis, Mariana Rossi, Michele Ceriotti
stat.ML updates on arXiv.org arxiv.org
The electron density of a molecule or material has recently received major
attention as a target quantity of machine-learning models. A natural choice to
construct a model that yields transferable and linear-scaling predictions is to
represent the scalar field using a multi-centered atomic basis analogous to
that routinely used in density fitting approximations. However, the
non-orthogonality of the basis poses challenges for the learning exercise, as
it requires accounting for all the atomic density components at once. We devise
a …
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