28 citations · 69 across the 10 of their papers we have counts for
Showing physics.chem-phShow all
3 papers · 1 filter
physics.chem-ph2025
A charge-density machine-learning workflow for computing the infrared spectrum of molecules
Suman Hazra, Urvesh Patil, Stefano Sanvito
We present a machine-learning workflow for the calculation of the infrared spectrum of molecules, and more generally of other temperature-dependent electronic observables. The main…
physics.chem-ph2025★ 2 cited
A general formalism for machine-learning models based on multipolar-spherical harmonics
Michelangelo Domina, Stefano Sanvito
The formulation of descriptors of the local chemical environment, enabling the construction of machine-learning models, is usually obtained by studying the properties of the expans…
physics.chem-ph2024★ 14 cited
Predicting The One-Particle Density Matrix With Machine Learning
S. Hazra, U. Patil, S. Sanvito
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schrö…