Optimal Tuning Perspective of Range-Separated Double Hybrid Functionals
Georgia Prokopiou, Michal Hartstein, Niranjan Govind, Leeor Kronik
Abstract
, but they also yield a nonphysical maximum and only converge to the correct dissociation limit at very large distances.
Topics & Concepts
Dissociation (chemistry)PiecewiseDiatomic moleculeOxygen–haemoglobin dissociation curveLinearityMoleculeMinificationStatistical physicsPhysicsChemistryMathematicsQuantum mechanicsMathematical analysisMathematical optimizationPhysical chemistryOxygenAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesSpectroscopy and Laser Applications