Benchmark comparison of dual-basis double-hybrid density functional theory and a neural-network-optimized method for intermolecular interactions
Jesse J. Lutz, Jason N. Byrd, John A. Montgomery
Topics & Concepts
Density functional theoryBasis setBenchmark (surveying)Dual (grammatical number)Dissociation (chemistry)Basis (linear algebra)Intermolecular forceTest setComputer scienceStatistical physicsMaterials sciencePhysicsMoleculeQuantum mechanicsArtificial intelligenceMathematicsChemistryPhysical chemistryGeometryLiteratureGeodesyGeographyArtAdvanced Chemical Physics StudiesMachine Learning in Materials ScienceFree Radicals and Antioxidants