Browsing Physics (Scholarly Publications) by Author "Patil, Urvesh"
Now showing items 1-2 of 2
-
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, ... -
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. ...