Magnetizabilities at self-interaction corrected density functional theory level
J. Chem. Theory Comput.
6 (2010) 3302–3311.
Mikael P. Johansson,
Marcel Swart
Abstract
Using a recent high-quality ab initio coupled cluster benchmark
set for magnetizabilities, we assess the performance of a set of
density functionals, representing different levels of complexity,
from the local density approximation (LDA), via generalized gradient
approximations (GGA's) to kinetic energy density including meta-GGA's.
The effect of self-interaction correction (SIC) is remarkable,
and, in most cases, leads to a significant error reduction, revealing
the sensitivity of magnetizability toward a physically sound
exchange-correlation potential.
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