1 research outputs found
Benchmarking the AK13 Exchange Functional: Ionization Potentials and Electron Affinities
We perform benchmark calculations
for the ionization potential
and electronic affinity of atoms and small molecules using several
semilocal exchange-correlation functionals of density-functional theory
with improved asymptotic behavior. We are particularly interested
in a new generalized-gradient approximation for exchange [Armiento
and Kümmel, <i>Phys. Rev. Lett.</i> <b>2013</b>, <i>111</i>, 036402] that provides an energy functional
whose functional derivative yields a potential with better decay behavior.
We find that it yields energies that are worse than traditional energy
functionals and potentials that are less accurate than functionals
that model directly the exchange-correlation potential. However, we
find that this functional offers a excellent balance between the quality
of the energy and of the potential and is therefore a good compromise
for applications that require at the same time reasonable energies
and good potentials