Delocalization error poisons the density-functional many-body expansion
Dustin Broderick, John M. Herbert
Abstract
, exchange-correlation functionals evaluated atop Hartree-Fock densities), and dielectric continuum boundary conditions do little to curtail the problematic oscillations. In contrast, energy-based screening to cull unimportant subsystems can successfully forestall divergent behavior. These results suggest that extreme caution is warranted when the many-body expansion is combined with density functional theory.
Topics & Concepts
Density functional theoryDelocalized electronStatistical physicsComputer scienceComputational chemistryPhysicsChemistryQuantum mechanicsMachine Learning in Materials ScienceAdvanced Chemical Physics StudiesTheoretical and Computational Physics