206 citations · 712 across the 13 of their papers we have counts for
4 papers · 1 filter
One-electron self-interaction and the asymptotics of the Kohn-Sham potential: an impaired relation
Tobias Schmidt, Eli Kraisler, Leeor Kronik +1
One-electron self-interaction and an incorrect asymptotic behavior of the Kohn-Sham exchange-correlation potential are among the most prominent limitations of many present-day dens…
Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue
Eli Kraisler, Tobias Schmidt, Stephan Kümmel +1
There are several approximations to the exchange-correlation functional in density-functional theory that accurately predict total energy-related properties of many-electron system…
A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues
Tobias Schmidt, Eli Kraisler, Adi Makmal +2
We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local corr…
Two Avenues to Self-Interaction Correction within Kohn-Sham Theory: Unitary Invariance is the Shortcut
Stephan Kümmel, John P. Perdew
The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications.…