Accurate Adiabatic Connection Curve Beyond the Physical Interaction Strength

Abstract

The adiabatic connection curve of density functional theory (DFT) is accurately calculated beyond the physical interaction strength for Hooke's atom, two interacting electrons in a harmonic well potential. Extrapolation of the accurate curve to the infinite coupling limit agrees well with the strictly correlated electron (SCE) hypothesis but the approach to this limit is more complex. The interaction strength interpolation is shown to be a good, but not perfect, fit to the adiabatic curve. Arguments about the locality of functionals and convexity of the adiabatic connection curve are examined in this regime.