Testing the r<sup>2</sup>SCAN Density Functional for the Thermodynamic Stability of Solids with and without a van der Waals Correction
Manish Kothakonda, Aaron D. Kaplan, Eric B. Isaacs, Christopher J. Bartel, James W. Furness, Jinliang Ning, Chris Wolverton, John P. Perdew, Jianwei Sun
Abstract
SCAN+rVV10 can be recommended as stable, general-purpose meta-GGAs for materials discovery.
Topics & Concepts
DecompositionThermodynamicsIntermetallicStandard enthalpy of formationChemistryStability (learning theory)Standard enthalpy change of formationChemical stabilityvan der Waals forceDispersion (optics)PhysicsMoleculeQuantum mechanicsOrganic chemistryComputer scienceMachine learningAlloynanoparticles nucleation surface interactionsMachine Learning in Materials ScienceAdvanced Chemical Physics Studies