Multilayer atomic cluster expansion for semilocal interactions
Anton Bochkarev, Yury Lysogorskiy, Christoph Ortner, Gábor Cśanyi, Ralf Drautz
Abstract
Semilocal interactions, induced by collaborative electronic relaxations, are captured by the multilayer extension of the atomic cluster expansion, thereby providing a physically transparent, accurate, and transferable machine-learning interatomic potential.
Topics & Concepts
Cluster expansionIntuitionCluster (spacecraft)Atom (system on chip)Coupled clusterRange (aeronautics)Electronic structureRelaxation (psychology)Chemical physicsPhysicsStatistical physicsAtomic physicsChemistryMaterials scienceMolecular physicsComputational chemistryComputer scienceQuantum mechanicsMoleculeComposite materialEpistemologyPhilosophyPsychologyEmbedded systemProgramming languageSocial psychologyMachine Learning in Materials ScienceElectronic and Structural Properties of OxidesX-ray Diffraction in Crystallography