Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT
Alastair J. A. Price, R. Alex Mayo, Alberto Otero‐de‐la‐Roza, Erin R. Johnson
Abstract
Pairing the XDM dispersion model with hybrid density functionals shows significant improvements in the computed crystal energy landscapes for 4 of the 26 compounds appearing in the first six blind tests of crystal structure prediction.
Topics & Concepts
Crystal structure predictionPairingRanking (information retrieval)Dispersion (optics)Crystal (programming language)Energy (signal processing)Density functional theoryCrystal structureMaterials scienceStatistical physicsHybrid functionalComputational physicsComputational chemistryCrystallographyPhysicsMathematicsComputer scienceChemistryStatisticsCondensed matter physicsQuantum mechanicsArtificial intelligenceProgramming languageSuperconductivityCrystallography and molecular interactionsAdvanced Chemical Physics StudiesMachine Learning in Materials Science