From the 1 of 51 linked papers with an AI index.
29.3k citations · 55.1k across the 51 of their papers we have counts for
51 papers
Melting Behavior and Phase Stability of CaO from Neural Network Potentials: a Molecular Dynamics Study
Francesca Menescardi, Stefano de Gironcoli
We investigate the melting behavior of calcium oxide (CaO) under extreme conditions, a problem that remains poorly constrained due to experimental limitations despite its relevance…
Long-range electrostatics in atomistic machine learning: a physical perspective
Federico Grasselli, Kevin Rossi, Stefano de Gironcoli +1
The inclusion of long-range electrostatics in atomistic machine learning (ML) is receiving increasing attention for achieving quantum-mechanical accuracy in predicting a wide range…
An accurate alternative to hybrid functionals for germanium: DFT+
Abdulgaffar Abdurrazaq, Ruggero Lot, Antoine Jay +5
The accuracy of bulk property predictions in density functional theory (DFT) calculations depends on the choice of exchange-correlation functional. While the Perdew-Burke-Ernzerhof…
Molecular simulations of Perovskites CsXI3 (X = Pb,Sn) Using Machine-Learning Interatomic Potentials
Atefe Ebrahimi, Franco Pellegrini, Stefano De Gironcoli
Cesium based halide perovskites, such as CsPbI3 and CsSnI3, have emerged as exceptional candidates for next generation photovoltaic and optoelectronic technologies, but their pract…
1D Transition Metal Oxide Chains as a Challenging Model for Ab Initio Calculations
Jila Amini, Mojtaba Alaei, Stefano de Gironcoli
Providing highly simplified models of strongly correlated electronic systems that challenge {\it ab initio} calculations can serve as a valuable testing ground to improve these met…
Convergence of Body-Orders in Linear Atomic Cluster Expansions
Apolinario Miguel Tan, Franco Pellegrini, Stefano de Gironcoli
We study the convergence of a linear atomic cluster expansion (ACE) potential with respect to its basis functions, in terms of the effective two-body interactions of elemental Carb…