Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

doi:doi:10.57702/nfqtwcfo

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

A family of structural descriptors that generalize the very successful atom-centered density correlation features to the N-centers case, and show in particular how this construction can be applied to efficiently learn the matrix elements of the (effective) single-particle Hamiltonian written in an atom-centered orbital basis.

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Cite this as

Jigyasa Nigam, Michael J. Willatt, Michele Ceriotti (2025). Dataset: Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties. https://doi.org/10.57702/nfqtwcfo

DOI retrieved: January 3, 2025

Additional Info

Field	Value
Created	January 3, 2025
Last update	January 3, 2025
Defined In	https://doi.org/10.1063/5.0072784
Author	Jigyasa Nigam
More Authors	Michael J. Willatt Michele Ceriotti