Unveiling the Physics Behind Hybrid Functionals
Szymon Śmiga, Lucian A. Constantin
Abstract
We show that accurate exchange-correlation hybrid functionals give very physically optimized effective-correlation potentials, capable of correctly describing the quantum oscillations of atoms and molecules. Based on this analysis and on understanding the error cancellation between semilocal exchange and correlation functionals, we propose a very simple, semilocal correlation potential model compatible with the exact exchange of density functional theory, which performs remarkably well for charge densities and orbital energies.
Topics & Concepts
Simple (philosophy)PhysicsStatistical physicsCorrelationCharge exchangeQuantumHybrid functionalCharge (physics)Quantum mechanicsTheoretical physicsDensity functional theoryMathematicsIonGeometryEpistemologyPhilosophyAdvanced Chemical Physics StudiesMachine Learning in Materials ScienceSpectroscopy and Quantum Chemical Studies