From the 1 of 51 linked papers with an AI index.
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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…
LATTE: an atomic environment descriptor based on Cartesian tensor contractions
Franco Pellegrini, Stefano de Gironcoli, Emine Küçükbenli
We propose a new descriptor for local atomic environments, to be used in combination with machine learning models for the construction of interatomic potentials. The Local Atomic T…
Data-driven simulation and characterisation of gold nanoparticle melting
Claudio Zeni, Kevin Rossi, Theodore Pavloudis +4
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields,…
Compact atomic descriptors enable accurate predictions via linear models
Claudio Zeni, Kevin Rossi, Aldo Glielmo +1
We probe the accuracy of linear ridge regression employing a three-body local density representation derived from the atomic cluster expansion. We benchmark the accuracy of this fr…
Quantum ESPRESSO toward the exascale
Paolo Giannozzi, Oscar Baseggio, Pietro Bonfà +12
Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves,…
A parallel orbital-updating based plane-wave basis method for electronic structure calculations
Yan Pan, Xiaoying Dai, Stefano de Gironcoli +3
Motivated by the recently proposed parallel orbital-updating approach in real space method, we propose a parallel orbital-updating based plane-wave basis method for electronic stru…