Browsing by Author "Domina, Michelangelo"
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Cluster expansion constructed over Jacobi-Legendre polynomials for accurate force fields
Sanvito, Stefano; Patil, Urvesh; Domina, Michelangelo (2023)We introduce a compact cluster expansion method constructed over Jacobi and Legendre polynomials to generate highly accurate and flexible machine-learning force fields. The constituent many-body contributions are separated, ... -
The Jacobi-Legendre framework for Machine Learning in Materials Investigation and Discovery
Domina, Michelangelo (Trinity College Dublin. School of Physics. Discipline of Physics, 2024)Machine-learning models have rapidly become fundamental tools in the study of materials properties. In the past few years there has been a surge of interest in the construction of new models and descriptors to accelerate ... -
Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations
Sanvito, Stefano; Patil, Urvesh; Domina, Michelangelo (2023)As the go-to method to solve the electronic structure problem, Kohn-Sham density functional theory (KS-DFT) can be used to obtain the ground-state charge density, total energy, and several other key materials’ properties. ...