Browsing Physics by Author "Patil, Urvesh"
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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, ... -
Exfoliating Two-Dimensional Layered Materials: Solvent Interactions from First-Principles
Patil, Urvesh (Trinity College Dublin. School of Physics. Discipline of Physics, 2021)Two dimensional materials, such as graphene, MoS2 and hexagonal boron nitride, show wide ranging electronic and mechanical properties which make applications such as transistors, pressure sensors and protective coatings ... -
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. ...