105 citations · 341 across the 8 of their papers we have counts for
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The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules
Simon Klüpfel, Peter Klüpfel, Hannes Jónsson
Self-consistent calculations using the Perdew-Zunger self-interaction correction (PZ-SIC) to local density and gradient dependent energy functionals are presented for the binding e…
Importance of complex orbitals in calculating the self-interaction-corrected ground state of atoms
Simon Klüpfel, Peter Klüpfel, Hannes Jonsson
The ground state of atoms from H to Ar was calculated using a self-interaction correction to local and gradient dependent density functionals. The correction can significantly impr…
Koopmans' condition in self-interaction corrected density functional theory
Peter Klüpfel, Mai Phuong Dinh, Paul-Gerhard Reinhard +1
We investigate from a practitioner's point of view the computation of the ionization potential (IP) within density functional theory (DFT). DFT with (semi-)local energy-density fun…