Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks
Martin Stöhr, Leonardo Medrano Sandonas, Alexandre Tkatchenko
Abstract
peer reviewed
Topics & Concepts
Tight bindingDihedral angleTensor (intrinsic definition)Density functional theoryPairwise comparisonElectronic structureAtom (system on chip)Statistical physicsPhysicsComputational chemistryChemistryComputer scienceMoleculeArtificial intelligenceQuantum mechanicsHydrogen bondMathematicsEmbedded systemPure mathematicsMachine Learning in Materials ScienceProtein Structure and DynamicsAdvanced Chemical Physics Studies